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From Quantum Theory to Computational Chemistry. A Brief Account of Developments Kapitel lesen Erstes Kapitel lesen

2012 | OriginalPaper | Buchkapitel

Structures and Electric Properties of Semiconductor clusters

verfasst von : Panaghiotis Karamanis

Erschienen in: Handbook of Computational Chemistry

Verlag: Springer Netherlands

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Abstract

Materials that exhibit an electrical resistivity between that of conductor and insulator are called semiconductors. Devices based on semiconductor materials, such as transistors, solar cells, light-emitting diodes, digital integrated circuits, solar photovoltaics, and much more, are the base of modern electronics. Silicon is used in most of the semiconductor devices while other materials such as germanium, gallium arsenide, and silicon carbide are used for specialized applications. The obvious theoretical and technological importance of semiconductor materials has led to phenomenal success in making semiconductors with near-atomic precision such as quantum wells, wires, and dots. As a result, there is a lot of undergoing research in semiconductor clusters of small and medium sizes both experimentally and by means of computational chemistry since the miniaturization of devices still continues. In the next pages, we are going to learn which the most studied semiconductor clusters are, we will explore their basic structural features and visit some of the most representative ab initio studies that are considered as works of reference in this research realm. Also, we are going to be introduced to the theory of the electric properties applied in the case of clusters by visiting some of the most illustrative studies into this research area. It is one of the purposes of this presentation to underscore the strong connection between the electric properties of clusters and their structure.

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Literatur
Adolph, B., & Bechstedt, F. (1998). Ab initio second-harmonic susceptibilities of semiconductors: generalized tetrahedron method and quasiparticle effects.Physical Review B - Condensed Matter and Materials Physics, 57(11), 6519–6526.
Alivisatos, A. P. (1996). Semiconductor clusters, nanocrystals, and quantum dots. Science, 271(5251), 933–937.
Al-Laham, M. A., & Raghavachari, K. (1991). Theoretical study of small gallium arsenide clusters. Chemical Physics Letters, 187(1–2), 13–20.
Al-Laham, M. A., & Raghavachari, K. (1993). Theoretical study of Ga\(_{4}\)As\(_{4}\), Al\(_{4}\)P\(_{4}\), and Mg\(_{4}\)S\(_{4}\) clusters. Journal of Chemical Physics, 98(11), 8770–8776.
An, W., Gao, Y., Bulusu, S., & Zeng, X. (2005). Ab initio calculation of bowl, cage, and ring isomers of C\(_{20}\) and C\(_{20}^{-}\). Journal of Chemical Physics, 122, 204109/1–204109/8.
Avramopoulos, A., Reis, H., Li, J., & Papadopoulos, M. G. (2004). The dipole moment, polarizabilities, and first hyperpolarizabilities of HArF. A computational and comparative study.Journal of the American Chemical Society, 126(19), 6179–6184.
Avramov, P. V., Fedorov, D. G., Sorokin, P. B., Chernozatonskii, L. A., & Gordon, M. S. (2007). Atomic and electronic structure of new hollow-based symmetric families of silicon nanoclusters. Journal of Physical Chemistry C, 111(51), 18824–18830.
Backer, J. A. (1997). Molecular beam studies on semiconductor clusters: polarizabilities and chemical bonding.Angewandte Chemie (International Edition in English), 36(13–14), 1390–1404.
Bai, J., Cui, L.-F., Wang, J., Yoo, S., Li, X., & Jellinek, J., et al. (2006). Structural evolution of anionic silicon clusters Si\(_{N}\)(20 ≤ N ≤ 45). Journal of Physical Chemistry A, 110(3), 908–912.
Bazterra, V. E., Caputo, M. C., Ferraro, M. B., & Fuentealba, P. (2002). On the theoretical determination of the static dipole polarizability of intermediate size silicon clusters.Journal of Chemical Physics, 117(24), 11158–11165.
Bazterra, V. E., Oña, O., Caputo, M. C., Ferraro, M. B., Fuentealba, P., & Facelli, J. C. (2004). Modified genetic algorithms to model cluster structures in medium-size silicon clusters. Physical Review A - Atomic, Molecular, and Optical Physics, 69(5B), 053202/1–053202/7.
Bechstedt, F., Adolph, B., & Schmidt, W. G. (1999). Ab initio calculation of linear and nonlinear optical properties of semiconductor structures. Brazilian Journal of Physics, 29(4), 643–651.
Behrman, E. C., Foehrweiser, R. K., Myers, J. R., French, B. R., & Zandler, M. E. (1994). Possibility of stable spheroid molecules of ZnO. Physical Review A, 49(3), R1543–R1549.
Bergfeld, S., & Daum, W. (2003). Second-harmonic generation in GaAs: experiment versus theoretical predictions of \({\chi }_{xyz}^{(2)}\). Physical Review Letters, 90(3), 036801/1–036801/4.
Bersuker, I. B. (2001) Modern aspects of the Jahn-Teller effect theory and applications to molecular problems. Chemical Reviews, 101(4), 1067–1114.
Biswas, R., & Hamann, D. R. (1986). Simulated annealing of silicon atom clusters in langevin molecular dynamics. Physical Review B, 34(2), 895–901.
Bishop, D. M., Kirtman, B., & Champagne, B. (1997). Differences between the exact sum-over-states and the canonical approximation for the calculation of static and dynamic hyperpolarizabilities. Journal of Chemical Physics, 107(15), 5780–5787.
Blaisten-Barojas, E., & Levesque, D. (1986). Molecular-dynamics simulation of silicon clusters. Physical Review B, 34(6), 3910–3916.
Bloembergen, N. (1996). In Nonlinear optics (4th ed.). Singapore: World Scientific.
Brédas, J. L., Adant, C., Tackx, P., Persoons, A., & Pierce, B. M. (1994). Third-order nonlinear optical response in organic materials: theoretical and experimental aspects. Chemical Reviews, 94(1), 243–278.
Bruchez Jr., M., Moronne, M., Gin, P., Weiss, S., & Alivisatos, A. P. (1998). Semiconductor nanocrystals as fluorescent biological labels. Science, 281(5385), 2013–2016.
Buckingham, A. D. (1967). Permanent and induced molecular moments and long-range intermolecular forces. Advances in Chemical Physics, 12, 107–142.
Butcher P. N., & Cotter, D. (1990). The elements Of nonlinear optics. Cambridge: Cambridge University Press.
Calarco, T., Datta, A., Fedichey, P., Pazy, E., & Zoller, P. (2003). Spin-based all-optical quantum computation with quantum dots: understanding and suppressing decoherence. Physical Review A - Atomic, Molecular, and Optical Physics, 68(1), 012310/1–012310/21.
Castro, A., Marques, M. A. L., Alonso, J. A., Bertsch, G. F., Yabana, K., & Rubio, A. (2002). Can optical spectroscopy directly elucidate the ground state of C20?Journal of Chemical Physics, 116(5), 1930–1933.
Champagne, B., Spassova, M., Jadin, J.-B., & Kirtman, B. (2002). Ab initio investigation of doping-enhanced electronic and vibrational second hyperpolarizability of polyacetylene chains.Journal of Chemical Physics, 116(9), 3935–3946.
Chen, W., Zhang, J. Z., & Joly, A. G. (2004). Optical properties and potential applications of doped semiconductor nanoparticles. Journal of Nanoscience and Nanotechnology, 4(8), 919–947.
Costales, A., Kandalam, A. K., Franco, R., & Pandey, R. (2002). Theoretical study of structural and vibrational properties of (AlP)\(_{n}\), (AlAs)\(_{n}\), (GaP)\(_{n}\), (GaAs)\(_{n}\), (InP)\(_{n}\), and (InAs)\(_{n}\) clusters with n = 1, 2, 3. Journal of Physical Chemistry B, 106(8), 1940–1944.
Deglmann, P., Ahlrichs, R., & Tsereteli, K. (2002). Theoretical studies of ligand-free cadmium selenide and related semiconductor clusters. Journal of Chemical Physics, 116(4), 1585–1597.
Deng, K., Yang, J., & Chan, C. T. (2000). Calculated polarizabilities of small S clusters. PhysicalReview A - Atomic, Molecular, and Optical Physics, 61 (2), 252011–252014.
Dugourd, P., Hudgins, R. R., Tenenbaum, J. M., & Jarrold, M. F. (1998). Observation of new ring isomers for carbon cluster anions. Physical Review Letters, 80(19), 4197–4200.
Feng, Y. P., Boo, T. B., Kwong, H. H., Ong, C. K., Kumar, V., & Kawazoe, Y. (2007). Composition dependence of structural and electronic properties of Ga\(_{m}\)As\(_{n}\) clusters from first principles. Physical Review B - Condensed Matter and Materials Physics, 76(4), 045336/1–045336/8.
Fournier, R., Sinnott, S. B., & DePristo, A. E. (1992). Density functional study of the bonding in small silicon clusters. Journal of Chemical Physics, 97(6), 4149–4161.
Feynman, R. P. (1939). Forces in Molecules.Physical Reviews, 56(4), 340.
Fielicke, A., Lyon, J. T., Haertelt, M., Meijer, G., Claes, P., & De Haeck, J., et al. (2009). Vibrational spectroscopy of neutral silicon clusters via far-IR-VUV two color ionization.Journal of Chemical Physics, 131(17), 171105/1–171105/6.
Garcia-Fernandez, P., Bersuker, I. B., & Boggs J. E. (2006). The origin of molecular distortions: a proposed experimental test.Journal of Chemical Physics, 124(6), 044321/1–044321/7.
Graves, R. M., & Scuseria, G. E. (1991). Ab initio theoretical study of small GaAs clusters. Journal of Chemical Physics, 95(9), 6602–6606.
Grimme, S., & Mück-Lichtenfeld, C. (2002). Structural isomers of C\(_{20}\) revisited: the cage and bowl are almost isoenergetic. ChemPhysChem, 3(2), 207–209.
Grossman, J. C., Mitas, L., & Raghavachari, K. (1995). Structure and stability of molecular carbon: importance of electron correlation. Physical Review Letters, 75(21), 3870–3873.
Guillaume, M., Champagne, B., B́gú, D., & Pouchan, C. (2009). Electrostatic interaction schemes for evaluating the polarizability of silicon clusters. Journal of Chemical Physics, 130(13)
Gur, I., Fromer, N. A., Geier, M. L., & Alivisatos, A. P. (2005). Materials science: air-stable all-inorganic nanocrystal solar cells processed from solution. Science, 310(5747), 462–465.
Gurin, V. S. (1998). Ab-initio calculations of small Cd\(_{x}\)S\(_{y}\) and Zn\(_{x}\)S\(_{y}\) (x,y ≤ 6) clusters. Solid State Communications, 108(6), 389–392.
Gutsev, G. L., O’Neal Jr., R. H., Saha, B. C., Mochena, M. D., Johnson, E., & Bauschlicher Jr., C. W. (2008a). Optical properties of (GaAs)n clusters (n = 2–16). Journal of Physical Chemistry A, 112(43), 10728–10735.
Gutsev, G. L., Johnson, E., Mochena, M. D., & Bauschlicher Jr., C. W. (2008b). The structure and energetics of (GaAs)\(_{n}\), (GaAs)\(_{n}^{-}\), and (GaAs)\(_{n}^{+}\) (n = 2–15). Journal of Chemical Physics, 128(14), 144707/1–144707/9.
Gutsev, G. L., Mochena, M. D., Saha, B. C., & Derosa P. A. (2010). Structures and properties of (GaAs)\(_{n}\) clusters. Journal of Computational and Theoretical Nanoscience, 7, 1–10.
Hamad, S., Richard, C., Catlow, A., Spanó, E., Matxain, J. M., & Ugalde, J. M. (2005). Structure and properties of ZnS nanoclusters. Journal of Physical Chemistry B, 109(7), 2703–2709.
Headley, A. D. (1987). Substituent effects on the basicity of dimethylamines. Journal of the American Chemical Society, 109(8), 2347–2348.
Hellmann, H. (1937). Einführung in die Quantenchemie (p. 285). Leipzig: Franz Deuticke.
Helgaker, T., Jørgensen, P., & Olsen, J. (2000). Molecular Electronic-Structure Theory. Chichester: Wiley.
Ho, K.-M., Shvartsburg, A. A., Pan, B., Lu, Z.-Y., Wang, C.-Z., Wacker, J. G., Fye J. L., & Jarrold M. F. (1998). Structures of medium-sized silicon clusters. Nature, 392, 582–585.
Hohm, U. (2000). Is there a minimum polarizability principle in chemical reactions? Journal of Physical Chemistry A, 104(36), 8418–8423.
Hohm, U., Loose, A., Maroulis, G., & Xenides, D. (2000). Combined experimental and theoretical treatment of the dipole polarizability of P\(_{4}\) clusters.Physical Review A - Atomic, Molecular, and Optical Physics, 61(5), 532021– 532026.
Honea, E. C., Ogura, A., Murray, C. A., Raghavachari, K., Sprenger, W. O., Jarrold, M. F., & Brown, W. L. (1993). Raman spectra of size-selected silicon clusters and comparison with calculated structures. Nature, 366(6450), 42–44.
Hossain, D., Hagelberg, F., Pittman Jr., C. U., & Saebo, S. (2007). Structures and stabilities of clusters of Si\(_{12}\), Si\(_{18,}\) and Si\(_{20}\) containing endohedral charged and neutral atomic species. Journal of Physical Chemistry C, 111(37), 13864–13871.
Jackson, K. A., Yang, M., Chaudhuri, I., & Frauenheim, T. (2005). Shape, polarizability, and metallicity in silicon clusters. Physical Review A - Atomic, Molecular, and Optical Physics, 71(3), 1–6.
Jackson, K., Yang, M., & Jellinek, J. (2007). Site-specific analysis of dielectric properties of finite systems. Journal of Physical Chemistry C, 111(48), 17952–17960.
Jackson, K., Pederson, M., Wang, C.-Z., & Ho, K.-M. (1999). Calculated polarizabilities of intermediate-size Si clusters. Physical Review A - Atomic, Molecular, and Optical Physics, 59(5), 3685–3689.
Jackson, K. A., Horoi, M., Chaudhuri, I., Frauenheim, T., & Shvartsburg, A. A. (2004). Unraveling the shape transformation in silicon clusters. Physical Review Letters, 93(1), 013401/1–013401/4.
Jarrold, M. F., & Bower, J. E. (1992). Mobilities of silicon cluster ions: the reactivity of silicon sausages and spheres. The Journal of Chemical Physics, 96(12), 9180–9190.
Jarrold, M. F., & Constant, V. A. (1991). Silicon cluster ions: evidence for a structural transition. Physical Review Letters, 67(21), 2994–2997.
Jelski, D. A., Swift, B. L., Rantala, T. T., Xia, X., & George, T. F. (1991). Structure of the Si\(_{45}\) cluster. Journal of Chemical Physics, 95(11), 8552–8560.
Jha, P. C., Seal, P., Sen, S., Ågren, H., & Chakrabarti, S. (2008). Static and dynamic polarizabilities of (CdSe)\(_{n}\) (n = 1–16) clusters. Computational Materials Science, 44(2), 728–732.
Jose, R., Zhanpeisov, N. U., Fukumura, H., Baba, Y., & Ishikawa, I. (2006). Structure-property correlation of CdSe clusters using experimental results and first-principles DFT calculations. Journal of the American Chemical Society, 128(2), 629–636.
Kanis, D. R., Ratner, M. A., & Marks, T. J. (1994). Design and construction of molecular assemblies with large second-order optical nonlinearities. quantum chemical aspects. Chemical Reviews, 94(1), 195–242.
Kasuya, A., Sivamohan, R., Barnakov, Y. A., Dmitruk, I. M., Nirasawa, T., & Romanyuk, V. R., et al. (2004). Ultra-stable nanoparticles of CdSe revealed from mass spectrometry. Nature Materials, 3(2), 99–102.
Karamanis, P., Maroulis, G., & Pouchan, C. (2006a). Basis set and electron correlation effects in all-electron ab initio calculations of the static dipole polarizability of small cadmium selenide clusters, (CdSe)\(_{n}\), n = 1,2,3,4. Chemical Physics, 331(1), 19–25.
Karamanis, P., Maroulis, G., & Pouchan, C. (2006b). Molecular geometry and polarizability of small cadmium selenide clusters from all-electron Ab initio and density functional theory calculations. Journal of Chemical Physics, 124(7), 071101/ 1–071101/2.
Karamanis, P., Begue, D., & Pouchan, C. (2007a). Ab initio finite field (hyper)polarizability computations on stoichiometric gallium arsenide clusters Ga\(_{n}\)As\(_{n}\) (n = 2–9). Journal of Chemical Physics, 127(9), 094706/1–094706/10.
Karamanis, P., Zhang-Negrerie, D., & Pouchan, C. (2007b). A critical analysis of the performance of conventional ab initio and DFT methods in the computation of Si\(_{6}\) ground state. Chemical Physics, 331(2–3), 417–426.
Karamanis, P., Pouchan, C., & Leszczynski, J. (2008a). Electric dipole (hyper)polarizabilities of selected X\(_{2}\)Y\(_{2}\) and X\(_{3}\)Y\(_{3}\) (X = Al, Ga, in and Y = P, As): III-V semiconductor clusters. An ab initio comparative study. Journal of Physical Chemistry A, 112(51), 13662–13671.
Karamanis, P., Xenides, D., & Leszczynski, J. (2008b). Polarizability evolution on natural and artificial low dimensional binary semiconductor systems: a case study of stoichiometric aluminum phosphide semiconductor clusters. Journal of Chemical Physics, 129(9), 094708/1–094708/12.
Karamanis, P., Xenides, D., & Leszcszynski, J. (2008c). The polarizabilities of small stoichiometric aluminum phosphide clusters Al\(_{n}\)P\(_{n}\) (n = 2–9). Ab initio and density functional investigation. Chemical Physics Letters, 457(1–3), 137–142.
Karamanis, P., & Leszczynski, J. (2008d). Correlations between bonding, size, and second hyperpolarizability (\(\gamma )\) of small semiconductor clusters: ab initio study on Al\(_{n}\)P\(_{n}\) clusters with n = 2, 3, 4, 6, and 9. Journal of Chemical Physics, 128(15), 154323/1–154323/10.
Karamanis, P., Pouchan, C., & Maroulis, G. (2008). Structure, stability, dipole polarizability and differential polarizability in small gallium arsenide clusters from all-electron ab initio and density-functional-theory calculations. Physical Review A - Atomic, Molecular, and Optical Physics, 77(1), 013201/1–013201/6.
Karamanis, P., Carbonnière, P., & Pouchan, C. (2009). Structures and composition-dependent polarizabilities of open- and closed-shell gan asm semiconductor clusters.Physical Review A - Atomic, Molecular, and Optical Physics, 80(5), 053201/1–053201/11.
Karamanis, P., & Pouchan, C. (2009). How large are the microscopic electronic dipole (hyper)polarizabilities of Cd\(_{n}\)Te\(_{n}\) bare clusters compared to those of Cd\(_{n}\)S\(_{n}\) and Cd\(_{n}\)Se\(_{n}\)? A systematic ab initio study. Chemical Physics Letters, 474(1–3), 162–167.
Karamanis, P., Marchal, R., Carbonnière, P., & Pouchan, C. (2010). Doping effects on the electric response properties of Silicon clusters. A global structure-property investigation of AlSi\(_{n-1}\) clusters (n = 3–10). Chemical Physics Letters, 474(1–3), 59–64.
Karamanis, P., Pouchan, C., Weatherford, C. A., & Gutsev, G. L. (2011). Evolution of properties in prolate (GaAs)\(_{n}\) clusters.Journal of Physical Chemistry C, 115(1), 97–107.
Karamanis, P., & Pouchan, C. (2011). On the shape dependence of cluster (hyper)polarizabilities. A combined ab initio and DFT study on large fullerene-like gallium arsenide semiconductor clusters.International Journal of Quantum Chemistry, 111(4), 788–796.
Kaxiras, E., & Jackson, K. (1993). Shape of small silicon clusters. Physical Review Letters, 71(5), 727–730.
Kim, H.-Y., Sofo, J. O., Velegol, D., Cole, M. W., & Mukhopadhyay, G. (2005). Static polarizabilities of dielectric nanoclusters.Physical Review A - Atomic, Molecular, and Optical Physics, 72(5), 1–8.
Koch, W., & Holthausen, M. C. (2000). A Chemist’s guide to density functional theory. Chichester: Wiley.
Korambath, P. P., & Karna, S. P. (2000). (Hyper)polarizabilities of GaN, GaP, and GaAs clusters: an ab initio time-dependent Hartree-Fock study. Journal of Physical Chemistry A, 104(20), 4801–4804.
Krishtal, A., Senet, P., Van Alsenoy, C. (2010) Origin of the size-dependence of the polarizability per atom in heterogeneous clusters: the case of AlP clusters. Journal of Chemical Physics, 133(15), 154310/1–154310/11.
Kurtz, H. A., Stewart, J. J. P., & Dieter, K. M. (1990). Calculation of the nonlinear optical properties of molecules.Journal of Computational Chemistry, 11(1), 82–87.
Lan, Y.-Z., Cheng, W.-D., Wu, D.-S., Shen, J., Huang, S.-P., Zhang, H., Gong, Y.-J., & Li, F.-F. (2006). A theoretical investigation of hyperpolarizability for small Ga\(_{n}\)As\(_{m}\) (n + m = 4–10) clusters. Journal of Chemical Physics, 124(9), 094302/ 1–094302/8.
Lan, Y., Cheng, W., Wu, D., Li, X., Zhang, H., & Gong, Y. (2003). TDHF-SOS treatments on linear and nonlinear optical properties of III-V semiconductor clusters (Ga\(_{3}\)As\(_{3}\), Ga\(_{3}\)Sb\(_{3}\), In\(_{3}\)P\(_{3}\), In\(_{3}\)As\(_{3}\), In\(_{3}\)Sb\(_{3})\).Chemical Physics Letters, 372 (5–6), 645–649.
Lan, Y.-Z., Feng, Y.-L., Wen, Y.-H., & Teng, B.-T. (2008). Dynamic second-order hyperpolarizabilities of Si\(_{3}\) and Si\(_{4}\) clusters using coupled cluster cubic response theory.Chemical Physics Letters, 461(1–3), 118–121.
Lan, Y.-Z., & Feng, Y.-L. (2009). Study of absorption spectra and (hyper)polarizabilities of SiC\(_{n}\) and Si\(_{n}\)C (n = 2–6) clusters using density functional response approach.Journal of Chemical Physics, 131(5), 054509/1–054509/11.
Leitsmann, R., Schmidt, W. G., Hahn, P. H., & Bechstedt, F. (2005). Second-harmonic polarizability including electron-hole attraction from band-structure theory. Physical Review B - Condensed Matter and Materials Physics, 71(19), 195209/1–195209/10.
Li, B.-X. (2005). Stability of medium-sized neutral and charged silicon clusters. Physical Review B - Condensed Matter and Materials Physics, 71(23), 1–7.
Li, L., Zhou, Z., Wang, X., Huang, W., He, Y., & Yang, M. (2008) First-principles study of static polarizability, first and second hyperpolarizabilities of small-sized ZnO clusters. Physical Chemistry Chemical Physics, 10(45), 6829–6835.
Li, B.-X., Cao, P.-L., & Zhou, X.-Y. (2003). Electronic and geometric structures of Si\(_{n}\)- and Si\(_{n}^{+}\) (n = 2–10) clusters and in comparison with Si\(_{n}\). Physica Status Solidi (B) Basic Research, 238(1), 11–19.
Liao, D. W., & Balasubramanian, K. (1992). Electronic structure of the III-V tetramer clusters and their positive ions.Journal of Chemical Physics, 96(12), 8938–8947.
Lipscomb, W. N. (1966). Framework rearrangement in boranes and carboranes.Science, 153(3734), 373–378.
Lou, L., Nordlander, P., & Smalley, R. E. (1992). Electronic structure of small GaAs clusters. II. Journal of Chemical Physics, 97(3), 1858–1864.
Luis, J. M., Duran, M., Champagne, B., & Kirtman, B. (2000). Determination of vibrational polarizabilities and hyperpolarizabilities using field-induced coordinates.Journal of Chemical Physics, 113 (13), 5203–5213.
Lyon, J. T., Gruene, P., Fielicke, A., Meijer, G., Janssens, E., & Claes, P., et al. (2009). Structures of silicon cluster cations in the gas phase. Journal of the American Chemical Society, 131(3), 1115–1121.
Marchal, R., Carbonnière, P., & Pouchan, C. (2009). A global search algorithm of minima exploration for the investigation of low lying isomers of clusters from density functional theory-based potential energy surfaces: the example of Si\(_{n}\) (n = 3, 15) as a test case. Journal of Chemical Physics, 131(11), 114105/1–114105/9.
Marchal, R., Carbonnière, P., & Pouchan, C. (2010). A global search algorithm of minima exploration for the investigation of low lying isomers of clusters from DFT-based potential energy surface. A theoretical study of Sin and Si\(_{n-1}\)Al clusters. International Journal of Quantum Chemistry, 110(12), 2256–2259.
Marchal, R., Carbonnière, P., & Pouchan, C. (2011). On the Structures of Non-Stoichiometric GanAsm Clusters (5 n < + m < 8). Journal of Computational and Theoretical Nanosciences, 8(4), 568–578.
Maroulis, G., Karamanis, P., & Pouchan, C. (2007). Hyperpolarizability of GaAs dimer is not negative. Journal of Chemical Physics, 126(15), 154316/1–154316/5.
Maroulis, G. (2008). How large is the static electric (hyper)polarizability anisotropy in HXeI? Journal of Chemical Physics, 129(4), 044314/ 1–044314/6.
Maroulis, G. (2004). Bonding and (hyper) polarizability in the sodium dimer. Journal of Chemical Physics, 121(21), 10519–10524.
Maroulis, G., Begué, D., & Pouchan, C. (2003). Accurate dipole polarizabilities of small silicon clusters from ab initio and density functional theory calculations. Journal of Chemical Physics, 119(2), 794–797.
Maroulis, G. (2003). Accurate electric multipole moment, static polarizability and hyperpolarizability derivatives for N2. Journal of Chemical Physics, 118(6), 2673–2687.
Maroulis, G., & Pouchan, C. (2003). Size and electric dipole (hyper)polarizability in small cadmium sulfide clusters: an ab initio study on (CdS)\(_{n}\), n = 1, 2, and 4.Journal of Physical Chemistry B, 107(39), 10683–10686.
Marks, T. J., & Ratner, M. A. (1995). Design, synthesis, and properties of molecule-based assemblies with large second-order optical nonlinearities. Angewandte Chemie(International Edition in English), 34(2), 155–173.
Matxain, J. M., Fowler, J. E., & Ugalde, J. M. (2000). Small clusters of II-VI materials: Zn\(_{i}\)O\(_{i}\), i = 1–9. Physical Review A - Atomic, Molecular, and Optical Physics, 62(5), 053201/1–053201/10.
Matxain, J. M., Mercero, J. M., Fowler, J. E., & Ugalde, J. M. (2001). Small clusters of group-(II-VI) materials: Zn\(_{i}\)X\(_{i}\), X = Se,Te, i = 1–9. Physical Review A. Atomic, Molecular, and Optical Physics, 64(5), 532011–532018.
Matxain, J. M., Mercero, J. M., Fowler, J. E., & Ugalde, J. M. (2003). Clusters of group II–VI materials: Cd\(_{i}\)O\(_{i}\) (i ≤ 15). Journal of Physical Chemistry A, 107(46), 9918–9923.
Matxain, J. M., Mercero, J. M., Fowler, J. E., & Ugalde, J. M. (2004). Clusters of II–VI materials: Cd\(_{i}\)X\(_{i}\), X = S, Se, Te, i ≤ 16. Journal of Physical Chemistry A, 108(47), 10502–10508.
McLean, A. D., & Yoshimine, M. (1967). Theory of molecular polarizabilities.Journal of Chemical Physics, 47(6), 1927–1935.
Menon, M., & Subbaswamy, K. R. (1995). Structure and stability of Si45 clusters: a generalized tight-binding molecular-dynamics approach. Physical Review B, 51(24), 17952–17956.
Michalet, X., Pinaud, F. F., Bentolila, L. A., Tsay, J. M., Doose, S., & Li, J. J., et al. (2005). Quantum dots for live cells, in vivo imaging, and diagnostics. Science, 307(5709), 538–544.
Mitas, L., Grossman, J. C., Stich, I., & Tobik, J. (2000). Silicon clusters of intermediate size: energetics, dynamics, and thermal effects. Physical Review Letters, 84(7), 1479–1482.
Murray, C. B., Kagan, C. R., & Bawendi, M. G. (2000). Synthesis and characterization of monodisperse nanocrystals and close-packed nanocrystal assemblies. Annual Review of Materials Science, 30, 545–610.
Nagle, J. K. (1990). Atomic polarizability and electronegativity. Journal of the American Chemical Society, 112(12), 4741–4747.
Nair, N. N., Bredow, T., & Jug, K. (2004). Molecular dynamics implementation in MSINDO: study of silicon clusters. Journal of Computational Chemistry, 25(10), 1255–1263.
Nigam, S., Majumder, C., & Kulshreshtha, S. K. (2004). Structural and electronic properties of Si\(_{n}\), Si\(_{n}^{+}\), and AlSi\(_{n}^{-1}\) (n = 2–13) clusters: theoretical investigation based on ab initio molecular orbital theory. Journal of Chemical Physics, 121(16), 7756–7763.
O’Brien, S. C., Liu, Y., Zhang, Q., Heath, J. R., Tittel, F. K., & Curl, R. F., et al. (1985). Supersonic cluster beams of III-V semiconductors: Ga\(_{x}\)As\(_{y}\). Journal of Chemical Physics, 84(7), 4074–4079.
Papadopoulos, M. G., Reis, H., Avramopoulos, A., Erkoç, S., & Amirouche, L. (2005). A comparative study of the dipole polarizability of some Zn clusters.Journal of Physical Chemistry B, 109(40), 18822–18830.
Papadopoulos, M. G., Reis, H., Avramopoulos, A., Erkoç, S., & Amirouche, L. (2006). Polarizabilities and second hyperpolarizabilities of Zn\(_{m}\)Cd\(_{n}\) clusters.Molecular Physics, 104(13–14), 2027–2036.
Parr, R. G., & Chattaraj, P. K. (1991). Principle of maximum hardness. Journal of the American Chemical Society, 113(5), 1854–1855.
Pedroza, L. S., & Da Silva, A. J. R. (2007). Ab initio monte carlo simulations applied to Si\(_{5}\) cluster. Physical Review B - Condensed Matter and Materials Physics, 75(24), 245331/1–245331/10.
Peng, X., Wickham, J., & Alivisatos, A. P. (1998). Kinetics of II-VI and III-V colloidal semiconductor nanocrystal growth: ‘Focusing’ of size distributions. Journal of the American Chemical Society, 120(21), 5343–5344.
Peng, X., Manna, L., Yang, W., Wickham, J., Scher, E., Kadavanich, A., et al. (2000). Shape control of CdSe nanocrystals. Nature, 404(6773), 59–61.
Pool, R. (1990). Clusters: strange morsels of matter. Science, 248(4960), 1186–1188.
Pouchan, C., Bégué, D., & Zhang, D. Y. (2004). Between geometry, stability, and polarizability: density functional theory studies of silicon clusters Si\(_{n}\)(n = 3–10).Journal of Chemical Physics, 121(10), 4628–4634.
Powell, G. D., Wang, J.-F., & Aspnes, D. E. (2002). Simplified bond-hyperpolarizability model of second harmonic generation. Physical Review B - Condensed Matter and Materials Physics, 65(20), 205320/1–205320/8.
Prinzbach, H., Weller, A., Landenberger, P., Wahl, F., Wörth, J., Scott, L. T., et al. (2000). Gas-phase production and photoelectron spectroscopy of the smallest fullerene, C\(_{20}\). Nature, 407(6800), 60–63.
Pushpa, R., Narasimhan, S., & Waghmare, U. (2004). Symmetries, vibrational instabilities, and routes to stable structures of clusters of Al, Sn, and As. Journal of Chemical Physics, 121(11), 5211–5220.
Raghavachari, K., & Logovinsky, V. (1985). Structure and bonding in small silicon clusters. Physical Review Letters, 55(26), 2853–2856.
Raghavachari, K., & Rohlfing, C. M. (1988). Bonding and stabilities of small silicon clusters: a theoretical study of Si\(_{7}\)–Si\(_{10}\). Journal of Chemical Physics, 89(4), 2219–2234.
Raptis, S. G., Papadopoulos, M. G., & Sadlej, A. J. (1999). The correlation, relativistic, and vibrational contributions to the dipole moments, polarizabilities, and first and second hyperpolarizabilities of ZnS, CdS, and HgS.Journal of Chemical Physics, 111(17), 7904–7915.
Reis, H., Papadopoulos, M. G., & Boustani, I. (2000). DFT calculations of static dipole polarizabilities and hyperpolarizabilities for the boron clusters bn (n = 3–8, 10).International Journal of Quantum Chemistry, 78(2), 131–135.
Rohlfing, C. M., & Raghavachari, K. A (1990). Theoretical study of small silicon clusters using an effective core potential. Chemical Physics Letters, 167(6), 559–565.
Roman, E., Yates, J. R., Veithen, M., Vanderbilt, D., & Souza, I. (2006). Ab initio study of the nonlinear optics of III-V semiconductors in the terahertz regime. Physical Review B - Condensed Matter and Materials Physics, 74(24), 245204/ 1–245204/9.
Sanville, E., Burnin, A., & BelBruno, J. J. (2006). Experimental and computational study of small (n = 1–16) stoichiometric zinc and cadmium chalcogenide clusters. Journal of Physical Chemistry A, 110(7), 2378–2386.
Schäfer, R., Schlecht, S., Woenckhaus, J., & Becker, J. A. (1996). Polarizabilities of isolated semiconductor clusters.Physical Review Letters, 76(3), 471–474.
Schaller, R. D., & Klimov, V. I. (2006). Non-poissonian exciton populations in semiconductor nanocrystals via carrier multiplication. Physical Review Letters, 96(9), 1–4.
Schlecht, S., Schäfer, R., Woenckhaus, J., & Becker, J. A. (1995). Electric dipole polarizabilities of isolated gallium arsenide clusters.Chemical Physics Letters, 246(3), 315–320.
Schnell, M., Herwig, C., & Becker, J. A. (2003). Analysis of semiconductor cluster beam polarization taking small permanent dipole moments into account.Zeitschrift Fur Physikalische Chemie, 217(8), 1003–1030.
Sen, S., & Chakrabarti, S. (2006). Frequency-dependent nonlinear optical properties of CdSe clusters. Physical Review B - Condensed Matter and Materials Physics, 74(20), 205435/ 1–205435/7.
Sokolova, S., Lüchow, A., & Anderson, J. B. (2000). Energetics of carbon clusters C\(_{20}\) from all-electron quantum monte carlo calculations. Chemical Physics Letters, 323(3–4), 229–233.
Song, K. M., Ray, A. K., & Khowash, P. K. (1994). On the electronic structures of GaAs clusters. Journal of Physics B: Atomic, Molecular and Optical Physics, 27(8), 1637–1648.
Sun, Q., Wang, Q., Jena, P., Waterman, S., & Kawazoe, Y. (2003). First-principles studies of the geometry and energetics of the Si\(_{36}\) cluster. Physical Review A - Atomic, Molecular, and Optical Physics, 67(6), 632011– 632016.
Swaminathan, P., Antonov, V. N., Soares, J. A. N. T., Palmer, J. S., & Weaver, J. H. (2006). Cd-based II-VI semiconductor nanostructures produced by buffer-layer-assisted growth: structural evolution and photoluminescence. Physical Review B - Condensed Matter and Materials Physics, 73(12), 1–8.
Szabo, A., & Ostlund, N. S. (1989). Modern quantum chemistry. New York: MacMillan.
Tekin, A., & Hartke, B. (2004). Global geometry optimization of small silicon clusters with empirical potentials and at the DFT level. Physical Chemistry Chemical Physics, 6(3), 503–509.
Torrens, F. (2002). Fractal dimension of different structural-type zeolites and of the active sites. Physica E (Amsterdam), 13, 67.
Troparevsky, M. C., & Chelikowsky, J. R. (2001). Structural and electronic properties of CdS and CdSe clusters. Journal of Chemical Physics, 114(2), 943–949.
Troparevsky, M. C., Kronik, L., & Chelikowsky, J. R. (2002). Ab initio absorption spectra of CdSe clusters.Physical Review B - Condensed Matter and Materials Physics, 65(3), 333111–333114.
Vasiliev, I., Ögüt, S., & Chelikowsky, J. R. (1997). Ab initio calculations for the polarizabilities of small semiconductor clusters.Physical Review Letters, 78(25), 4805–4808.
Vela, A., & Gázquez, J. L. (1990). A relationship between the static dipole polarizability, the global softness, and the fukui function. Journal of the American Chemical Society, 112(4), 1490–1492.
Vijayalakshmi, S., Lan, A., Iqbal, Z., & Grebel, H. (2002). Nonlinear optical properties of laser ablated silicon nanostructures. Journal of Applied Physics, 92(5), 2490–2494.
Wang, B.-C., Chou, Y.-M., Deng, J.-P., & Dung, Y.-T. (2008). Structural and optical properties of passivated silicon nanoclusters with different shapes: a theoretical investigation. Journal of Physical Chemistry A, 112(28), 6351–6357.
Wang, J., Ma, L., Zhao, J., & Jackson, K. A. (2009). Structural growth behavior and polarizability of Cd\(_{n}\)Te\(_{n}\) (n = 1–14) clusters. Journal of Chemical Physics, 130(21), 214307/1–214307/8.
Wang, X. Q., Clark, S. J., & Abram, R. A. (2004). Ab initio calculations of the structural and electronic properties of Hg\(_{m}\)Te\(_{n}\) cluster. Physical Review B - Condensed Matter and Materials Physics, 70(23), 1–6.
Wei, S., Barnett, R. N., & Landman, U. (1997). Energetics and structures of neutral and charged sin (n ≤ 10) and sodium-doped Si\(_{n}\)Na clusters. Physical Review B - Condensed Matter and Materials Physics, 55(12), 7935–7944.
Williams, R. E. (1992). The polyborane, carborane, carbocation continuum: architectural patterns.Chemical Reviews, 92(2), 177–207.
Wolf, S. A., Awschalom, D. D., Buhrman, R. A., Daughton, J. M., Von Molnár, S., Roukes, M. L., et al. (2001). Spintronics: a spin-based electronics vision for the future. Science, 294(5546), 1488–1495.
Wu, F., Lewis, J. W., Kliger, D. S., & Zhang, J. Z. (2003). Unusual excitation intensity dependence of fluorescence of CdTe nanoparticles.Journal of Chemical Physics, 118(1), 12–16.
Xenides, D. (2006). (Hyper)polarizability dependence on the interatomic distance of N\(_{4}\) (T\(_{d})\): fourth order polynomials and third order derivatives.Journal of Molecular Structure: Theochem, 764(1–3), 41–46.
Xenides, D., & Maroulis, G. (2000). Basis set and electron correlation effects on the first and second static hyperpolarizability of SO\(_{2}\).Chemical Physics Letters, 319(5–6), 618–624.
Xenides, D., & Maroulis, G. (2006). Electric polarizability and hyperpolarizability of BrCl(X 1\(\Sigma \)+).Journal of Physics B: Atomic, Molecular and Optical Physics, 39(17), 3629–3638.
Xiao, C., Hagelberg, F., & Lester Jr., W. A. (2002). Geometric, energetic, and bonding properties of neutral and charged copper-doped silicon clusters. Physical Review B - Condensed Matter and Materials Physics, 66(7), 754251–7542523.
Yoo, S., Shao, N., & Zeng, X. C. (2008). Structures and relative stability of medium- and large-sized silicon clusters. VI. Fullerene cage motifs for low-lying clusters Si\(_{39}\), Si\(_{40}\), Si\(_{50}\), Si\(_{60}\), Si\(_{70}\), and Si\(_{80}\). Journal of Chemical Physics, 128(10), 104316/ 1–104316/9.
Yoo, S., & Zeng, X. C. (2006). Structures and relative stability of medium-sized silicon clusters. IV. motif-based low-lying clusters Si\(_{21}\)–Si\(_{30}\). Journal of Chemical Physics, 124(5), 1–6.
Yoo, S., & Zeng, X. C. (2005). Structures and stability of medium-sized silicon clusters. III. Reexamination of motif transition in growth pattern from Si\(_{15}\) to Si\(_{20}\). Journal of Chemical Physics, 123(16), 1–6.
Yoo, S., Zhao, J., Wang, J., & Xiao, C. Z. (2004). Endohedral silicon fullerenes Si\(_{n}\) (27 ≤ n ≤ 39). Journal of the American Chemical Society, 126(42), 13845–13849.
Yu, D. K., Zhang, R. Q., & Lee, S. T. (2002). Structural transition in nanosized silicon clusters. Physical Review B - Condensed Matter and Materials Physics, 65(24), 2454171–2454176.
Zdetsis, A. D. (2001) The real structure of the Si\(_{6}\) cluster. Physical Review A. Atomic, Molecular, and Optical Physics, 64(2), 023202/1–023202/4.
Zdetsis, A. D. (2007a). Analogy of silicon clusters with deltahedral boranes: how far can it go? reexamining the structure of sin and sin 2-, n = 5–13 clusters. Journal of Chemical Physics, 127(24), 244308/1–244308/6.
Zdetsis, A. D. (2007b) Fluxional and aromatic behavior in small magic silicon clusters: a full ab initio study of Si\(_{n}\), Si\(_{n}^{1-}\), Si\(_{n}^{2-}\), and Si\(_{n}^{1+}\), n = 6, 10 clusters Journal of Chemical Physics, 127(1), 014314/1–014314/10.
Zdetsis, A. D. (2008). High-stability hydrogenated silicon-carbon clusters: a full study of Si2C2H2 in comparison to Si2C 2, C2B2H4, and other similar species.Journal of Physical Chemistry A, 112(25), 5712–5719.
Zdetsis, A. D. (2009). Silicon-bismuth and germanium-bismuth clusters of high stability. Journal of Physical Chemistry A, 113(44), 12079–12087.
Zhang, D. Y., Bégué, D., & Pouchan, C. (2004). Density functional theory studies of correlations between structure, binding energy, and dipole polarizability in Si\(_{9}\) Si\(_{12}\). Chemical Physics Letters, 398(4–6), 283–286.
Zhao, J., Xie, R.-R., Zhou, X., Chen, X., & Lu, W. (2006). Formation of stable fullerenelike Ga\(_{n}\) As\(_{n}\) clusters (6 ≤ n ≤ 9): gradient-corrected density-functional theory and a genetic global optimization approach. Physical Review B - Condensed Matter and Materials Physics, 74(3), 035319/1–035319/2.
Zhao, W., & Cao, P.-L. (2001). Study of the stable structures of Ga\(_{6}\)As\(_{6}\) cluster using FP-LMTO MD method. Physics Letters, Section A: General, Atomic and Solid State Physics, 288(1), 53–57.
Zhao, W., Cao, P.-L., Li, B.-X., Song, B., & Nakamatsu, H. (2000). Study of the stable structures of Ga\(_{4}\)As\(_{4}\) cluster using FP-LMTO MD method. Physical Review B - Condensed Matter and Materials Physics, 62(24), 17138–17143.
Zhou, R. L., & Pan, B. C. (2008). Low-lying isomers of Si\(_{n}^{+}\) and Si\(_{n}^{-}\) (n = 31–50) clusters. Journal of Chemical Physics, 128(23), 234302/1–234302/6.
Zhu, X., & Zeng, X. C. (2003). Structures and stabilities of small silicon clusters: ab initio molecular-orbital calculations of Si\(_{7}\)–Si\(_{11}\). Journal of Chemical Physics, 118(8) 3558– 3570.
Zhu, X. L., Zeng, X. C., Lei, Y. A., & Pan, B. (2004)Structures and stability of medium silicon clusters. II. Ab initio molecular orbital calculations of Si\(_{12}\)–Si\(_{20}\). Journal of Chemical Physics, 120(19), 8985–8995.
Metadaten
Titel
Structures and Electric Properties of Semiconductor clusters
verfasst von
Panaghiotis Karamanis
Copyright-Jahr
2012
Verlag
Springer Netherlands
Buch
Handbook of Computational Chemistry

Print ISBN: 978-94-007-0710-8

Electronic ISBN: 978-94-007-0711-5

Copyright-Jahr: 2012

DOI
https://doi.org/10.1007/978-94-007-0711-5_20

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