Top

Published in:

2012 | OriginalPaper | Chapter

Modeling of Nanostructures

Authors : Hande Toffoli, Sakir Erkoç, Daniele Toffoli

Published in: Handbook of Computational Chemistry

Publisher: Springer Netherlands

Activate our intelligent search to find suitable subject content or patents.

search-config

AI-assisted search

Off

Abstract

Materials properties show a dependence on the dimensionality of the systems studied. Due to the increased importance of surfaces and edges, lower-dimensional systems display behavior that may be widely different from their bulk counterparts. As a means to complement the newly developed experimental methods to study these reduced dimensional systems, a large fraction of the theoretical effort in the field continues to be channeled towards computer simulations. This chapter reviews briefly the computational methods used for the low dimensional materials and presents how the materials properties change with dimensionality. Low dimensional systems investigated are classified into a few broad classes: 0D nanoparticles, 1D nanotubes, nanowires, nanorods, and 2D graphene and derivatives. A comprehensive literature will guide the readers’ interest in computational materials sciences.

Dont have a licence yet? Then find out more about our products and how to get one now:

Springer Professional "Wirtschaft+Technik"

Online-Abonnement

Mit Springer Professional "Wirtschaft+Technik" erhalten Sie Zugriff auf:

über 102.000 Bücher
über 537 Zeitschriften

aus folgenden Fachgebieten:

Automobil + Motoren
Bauwesen + Immobilien
Business IT + Informatik
Elektrotechnik + Elektronik
Energie + Nachhaltigkeit
Finance + Banking
Management + Führung
Marketing + Vertrieb
Maschinenbau + Werkstoffe
Versicherung + Risiko

Jetzt Wissensvorsprung sichern!

inform now

Springer Professional "Technik"

Online-Abonnement

Mit Springer Professional "Technik" erhalten Sie Zugriff auf:

über 67.000 Bücher
über 390 Zeitschriften

aus folgenden Fachgebieten:

Automobil + Motoren
Bauwesen + Immobilien
Business IT + Informatik
Elektrotechnik + Elektronik
Energie + Nachhaltigkeit
Maschinenbau + Werkstoffe

Jetzt Wissensvorsprung sichern!

inform now

Springer Professional "Wirtschaft"

Online-Abonnement

Mit Springer Professional "Wirtschaft" erhalten Sie Zugriff auf:

über 67.000 Bücher
über 340 Zeitschriften

aus folgenden Fachgebieten:

Bauwesen + Immobilien
Business IT + Informatik
Finance + Banking
Management + Führung
Marketing + Vertrieb
Versicherung + Risiko

Jetzt Wissensvorsprung sichern!

inform now

previous chapter Theoretical Studies of Structural and Electronic Properties of Clusters

next chapter Quantum Cluster Theory for the Polarizable Continuum Model (PCM)

Amorim, R. G., Fazzio, A., Antonelli, A., Novaes, F. D., & da Silva, A. J. R. (2007). Divacancies in graphene and carbon nanotubes. Nano Letters, 7, 2459.

Anagnostatos, G. S. (1987). Magic numbers in small clusters of rare-gas and alkali atoms. Physics Letters A, 124, 85.

Andzelm, J., Govind, N., & Maiti, A. (2006). Nanotube-based gas sensors — Role of structural defects. Chemical Physics Letters, 421, 58.

Arantes, J. T., & Fazzio, A. (2007). Theoretical investigations of Ge nanowires grown along the [110] and [111] directions. Nanotechnology, 18, 295706.

Areshkin, D. A., Gunlycke, D., & White, C. T. (2007). Ballistic transport in graphene nanostrips in the presence of disorder: importance of edge effects. Nano Letters, 7, 204.

Ataca, C., Akturk, E., Ciraci, S., & Ustunel, H. (2008). High-capacity hydrogen storage by metallized graphene. Applied Physics Letters, 93, 043123.

Balasubramanian, K. (1990). Spectroscopic constants and potential-energy curves of heavy p-block dimers and trimers. Chemical Reviews, 90, 93.

Baletto, F., & Ferrando, R. (2005). Structural properties of nanoclusters: energetic, thermodynamic, and kinetic effects. Reviews of Modern Physics, 77, 371.

Barone, V., Hod, O., & Scuseria, G. E. (2006). Electronic structure and stability of semiconducting graphene nanoribbons. Nano Letters, 6, 2748.

Barreteau, C., Desjonqueres, M. C., & Spanjaard, D. (2000). Theoretical study of the icosahedral to cuboctahedral structural transition in Rh and Pd clusters. European Physical Journal D, 11, 395.

Barth, S., Harnagea, C., Mathur, S., & Rosei, F. (2009). The elastic moduli of oriented tin oxide nanowires. Nanotechnology, 20, 115705.

Baumeier, B., Kruger, P., & Pollmann, J. (2007). Structural, elastic, and electronic properties of SiC, BN, and BeO nanotubes. Physical Review B, 76, 085407.

Berashevich, J., & Chakraborty, T. (2009). Tunable bandgap and magnetic ordering by adsorption of molecules on graphene. Physical Review B, 80, 033404.

Bonacic-Koutecky, V., Fantucci, P., & Koutecky, J. (1991). Quantum chemistry of small clusters of elements of Groups Ia, Ib, and IIa: fundamental concepts, predictions, and interpretation of experiments. Chemical Reviews, 91, 1035.

Botello-Mendez, A. R., Martinez-Martinez, M. T., Lopez-Urias, F., Terrones, M., & Terrones, H. (2007). Metallic edges in zinc oxide nanoribbons. Chemical Physics Letters, 448, 258.

Brack, M. (1993). The physics of simple metal clusters: self-consistent jellium model and semiclassical approaches. Reviews of Modern Physics, 65, 677.

Brenner, D. (1989). Relationship between the embedded-atom method and Tersoff potentials. Physical Review Letters, 63, 1022.

Briere, T. M., Sluiter, M. H., Kumar, V., & Kawazoe, Y. (2002). Atomic structures and magnetic behavior of Mn clusters. Physical Review B, 66, 064412.

Bromley, S. T., & Flikkema, E. (2005). Columnar-to-disk structural transition in nanoscale (SiO₂)N Clusters. Physical Review Letters, 95, 185505.

Bruno, M., Palummo, M., Ossicini, S., & del Sole, E. (2007). First-principles optical properties of silicon and germanium nanowires. Surface Science, 601, 2707.

Bulusu, S., Yoo, S., & Zeng, X. C. (2005). Search for global minimum geometries for medium sized germanium clusters: Ge₁₂-Ge₂₀. Journal of Chemical Physics, 122, 164305.

Chan, T.-L., Ciobanu, C. V., Chuang, F.-C., Lu, N., Wang, C.-Z., & Ho, K.-M. (2006). Magic structures of H-Passivated 〈110〉 silicon nanowires. Nano Letters, 6, 277.

Chen, Y. P., Xie, Y. E., & Yan, X. H. (2008). Electron transport of L-shaped graphene nanoribbons. Journal of Applied Physics, 103, 063711.

Chopra, N. G., Luyken, R. J., Cherrey, K., Crespi, V. H., Cohen, M. L., Louie, S. G., & Zettl, A. (1995). Boron-nitride nanotubes. Science, 269, 966.

Corso, M., Auwarter, W., Muntwiler, M., Tamai, A., Greber, T., & Osterwalder, J. (2004). Boron nitride nanomesh. Science, 303, 217.

Darby, S., Mortimes-Jones, T. V., Johnston, R. L., & Roberts, C. (2002). Theorical study of Cu-Au nanoalloy clusters using a genetic algorithm. Journal of Chemical Physics, 116, 1536.

de Heer, W. A. (1993). The physics of simple metal clusters: experimental aspects and simple models. Reviews of Modern Physics, 65, 611.

de Oliveira, I. S. S., & Miwa, R. H. (2009). Boron and nitrogen impurities in SiC nanowires. Physical Review B, 79, 085427.

Doye, J. P. K. (2003). Identifying structural patterns in disordered metal clusters. Physical Review B, 68, 195418.

Doye, J. P. K. (2006). Lead clusters: Different potentials, different structures. Computational Materials Science, 35, 227.

Doye, J. P. K., & Wales, D. J. (1999). Structural transitions and global minima of sodium chloride clusters. Physical Review B, 59, 2292.

Du, J., Shen, N., Zhu, L., & Wang, J. (2010). Emergence of noncollinear magnetic ordering in bimetallic Co_{6 − n}Mn_n clusters Journal of Physics D, 43, 015006

Dugan, N., & Erkoc, S. (2008). Stability analysis of graphene nanoribbons by molecular dynamics simulations. Physica Status Solidi (B), 245, 695.

Dugan, N., & Erkoc, S. (2009). Genetic algorithms in aication to the geometry optimization of nanoparticles. Algorithms, 2, 410.

Enoki, T., & Takai, K. (2009). The edge state of nanographene and the magnetism of the edge-state spins. Solid State Communications, 149, 1144.

Enyashin, A. N., & Seifert, G. (2005). Structure, stability and electronic properties of TiO₂ nanostructures. Physica Status Solidi (B), 242, 1361.

Erkoc, S. (1997). Empirical many-body potential energy function used in computer simulations Of condensed matter properties. Physics Reports, 278, 79.

Erkoc, S. (2001). Empirical potential energy functions used in the simulations of materials properties. In D. Stauffer (Ed.), Annual review of computational physics (Vol. IX, pp. 1–103). Singapore: World Scientific.

Erkoc, S. (2001). Structural and electronic properties of single-wall BN nanotubes. Journal of Molecular Structure (THEOCHEM), 542, 89.

Erkoc, S. (2003). Structural and electronic properties of “benzorods”. Journal of Molecular Structure (THEOCHEM), 639, 157.

Erkoc, S. (2004). Does tubular structure of carbon form only from graphine sheet? Physica E, 25, 69.

Erkoc, S. (2004). Semi-empirical SCF-MO calculations for the structural and electronic properties of single-wall InP nanotubes. Journal of Molecular Structure (THEOCHEM), 676, 109.

Erkoc, S., & Kokten, H. (2005). Structural and electronic properties of single-wall ZnO nanotubes. Physica E, 28, 162.

Erkoc, S., Malcioglu, O. B., & Tasci, E. (2004). Structural and electronic properties of single-wall GaN nanotubes: semi-empirical SCF-MO calculations. Journal of Molecular Structure (THEOCHEM), 674, 1.

Ezawa, M. (2006). Peculiar width dependence of the electronic properties of carbon nanoribbons. Physical Review B, 73, 045432.

Fa, W., Luo, C., & Dong, J. (2005). Structure-dependent ferroelectricity of niobium clusters (Nb_N, N = 2 − 52). Physical Review B, 71, 245415.

Fa, W., Luo, C., & Dong, J. (2006). Coexistence of ferroelectricity and ferromagnetism in tantalum clusters. Journal of Chemical Physics, 125, 114305.

Finnis, M. W., & Sinclair, J. E. (1984). A simple empirical n-body potential for transition metals. Philosophical Magazine A, 50, 45.

Freitag, M. (2008). Nanoelectronics goes flat out. Nature Nanotechnology, 3, 455.

Gafner, Y. Y., Gafner, S. L., & Entel, P. (2004). Formation of an icosahedral structure during crystallization of nickel nanoclusters. Physical Solid State, 46, 1327.

Gao, G., & Kang, H. S. (2008). First-principles study of silicon nitride nanotubes. Physical Review B, 78, 165425.

Geim, A. K., & Novoselov, K. S. (2007). The rise of graphene. Nature Materials, 6, 183.

Ghosh, P., Kahaly, M. U., & Waghmare, U. V. (2007). Atomic and electronic structures, elastic properties, and optical conductivity of bulk Te and Te nanowires: a first-principles study. Physical Review B, 75, 245437.

Gorjizadeh, N., Farajian, A. A., Esfarjani, K., & Kawazoe, Y. (2008). Spin and band-gap engineering in doped graphene nanoribbons. Physical Review B, 78, 155427.

Gunlycke, D., Li, J., Mintmire, J. W., & White, C. T. (2007). Altering low-bias transport in zigzag-edge graphene nanostrips with edge chemistry. Applied Physics Letters, 91, 112108.

Haberland, H. (1994), Clusters of atoms and molecules. Berlin: Springer.

Halicioglu, T., & Bauschlicher, C. W. (1988). Physics of microclusters. Reports on Progress in Physics, 51, 883.

Han, M. Y., Ozyilmaz, B., Zhang, Y. B., & Kim, P. (2007). Energy band-gap engineering of graphene nanoribbons. Physical Review Letters, 98, 206805.

Hartke, B. (2002). Structural transitions in clusters. Angewandte Chemie (International Ed. in English), 41, 1468.

Hestenes, M. R., & Stiefel, E. (1952). Methods of conjugate gradients for solving linear systems. Journal of research of the National Bureau of Standards, 49, 409.

Hsu, P. J., & Lai, S. K. (2006). Structures of bimetallic clusters. Journal of Chemical Physics, 124, 044711.

Hu, J., Liu, X. W., & Pan, B. C. (2008). A study of the size-dependent elastic properties of ZnO nanowires and nanotubes. Nanotechnology, 19, 285710.

Huda, M. N., & Kleinman, L. (2006). h-BN monolayer adsorption on the Ni(111) surface: a density functional study. Physical Review B, 74, 075418.

Jarrold, M. F. & Constant, V. A. (1991). Silicon cluster ions: evidence for a structural transition. Physical Review Letters, 67, 2994.

Jayasekera, T., & Mintmire, J. W. (2007). Transport in multiterminal graphene nanodevices. Nanotechnology, 18, 424033.

Jensen, P. J., & Pastor, G. M. (2003). Low-energy properties of two-dimensional magnetic nanostructures: interparticle interactions and disorder effects. New Journal of Physics, 5, 68.

Jia, X., Hofmann, M., Meunier, V., Sumpter, B. G., Campos-Delgado, J., Romo-Herrera,J.M.,Son, H.,Hsieh,Y.-.P.,Reina,A.,Kong,J.,Terrones, M., & Dresselhaus, M. S. (2009). Controlled formation of Sharp Zigzag and Armchair Edges in Graphitic Nanoribbons. Science, 323, 1701.

Johnston, R. L. (2002). Atomic and molecular clusters. London: Taylor & Francis.

Kabir, M., Mookerjee, A., & Kanhere, D. G. (2006). Structure, electronic properties, and magnetic transition in manganese clusters. Physical Review B, 73, 224439.

Kagimura, R., Nunes, R. W., & Chacham, H. (2007). Surface dangling-bond states and band Lineups in Hydrogen-Terminated Si, Ge, and Ge/Si nanowires. Physical Review Letters, 98, 026801.

Kirkpatrick, S., Gelatt, C. D., & Vecchi, M. P. (1983). Optimization by simulated annealing. Science, 220, 671.

Knickelbein, M. B. (2001). Experimental observation of superparamagnetism in manganese clusters. Physical Review Letters, 86, 5255.

Kohler, C., Seifer, G., & Frauheim, T. (2006). Magnetism and the potential energy hypersurfaces of Fe₅₃ to Fe₅₇. Computational Materials Science, 35, 297.

Krainyukova, N. V. (2006). The crystal structure problem in noble gas nanoclusters. Thin Solid Films, 515, 1658.

Kulkarni, A. J., Zhou, M., & Ke, F. J. (2005). Orientation and size dependence of the elastic properties of zinc oxide nanobelts. Nanotechnology, 16, 2749.

Kumar, V., & Kawazoe, Y. (2002). Icosahedral growth, magnetic behavior, and adsorbate-induced metal-nonmetal transition in palladium clusters. Physical Review B, 66, 144413.

Landau, L. D., & Lifshitz, E. M. (1980). Statistical physics, Part I, sections 137 and 138. Oxford: Pergamon.

Lau, K. C., Pati, R., Pandey, R., & Pineda, A. C. (2006). First-principles study of the stability and electronic properties of sheets and nanotubes of elemental boron. Chemical Physics Letters, 418, 549.

Lee, B., & Rudd, R. E. (2007). First-principles calculation of mechanical properties of Si¡001¿ nanowires and comparison to nanomechanical theory. Physical Review B, 75, 195328.

Lennard-Jones, J. E. (1931). Cohesion. Proceedings of the Physical Society, 43, 461.

Li, F., Zhu, Z., Zhao, M., & Xia, Y. (2008a). Ab initio calculations on the magnetic properties of hydrogenated boron nitride nanotubes. Journal of Physical Chemistry C, 112, 16231.

Li, Z. Q., Henriksen, E. A., Jiang, Z., Hao, Z., Martin, M. C., Kim, P., Stormer, H. L., & Basov, D. N. (2008b). Dirac charge dynamics in graphene by infrared spectroscopy, Nature Physics, 4, 532.

Liang, H., & Upmanyu, M. (2006). Axial-strain-induced torsion in single-walled carbon nanotubes. Physical Review Letters, 96, 165501.

Lin, Y.-M., Jenkins, K. A., Valdes-Garcia, A., Small, J. P., Farmer, D. B., & Avouris, P. (2009). Operation of graphene transistors at gigahertz frequencies. Nano Letters, 9, 422.

Liu, J. F., Wright, A. R., Zhang, C., & Ma, Z. S. (2008). Strong terahertz conductance of graphene nanoribbons under a magnetic field. A Physical Letters, 93, 041106.

Liu, X., Bauer, M., Bertagnolli, H., Roduner, E., van Slagere, J., & Philli F. (2006). Structure and magnetization of small monodisperse platinum clusters. Physical Review Letters, 97, 253401.

Ma, S., & Wang. G. (2006). Structures of medium size germanium clusters. Journal of Molecular Structure (THEOCHEM), 767, 75.

Mackay, A. L. (1962). A dense non-crystallographic packing of equal spheres. Acta Crystallographica, 15, 916.

Maiti, A. (2008). Multiscale modeling with carbon nanotubes. Microelectronics Journal, 39, 208.

Malcioglu, O. B., & Erkoc, S. (2004). Stability of C₆₀ chains: Molecular Dynamics Simulations. Journal of Molecular Graphics and Modelling, 23, 367.

Martin, T. P. (1996). Shells of atom. Physics Reports, 273, 199.

Mermin, N. D. (1968). Cristalline order in two dimensions. Physical Review, 176, 250.

Meyer, J. C., Geim, A. K., Katsnelson, M. I., Novoselov, K. S., Booth, T. J., & Roth, S. (2007). The structure of suspended graphene sheets. Nature, 446, 60.

Michaelian, K., Rendon, N., & Garzon, I. L. (1999). Structure and energetics of Ni, Ag, and Au nanoclusters. Physical Review B, 60, 2000.

Migas, D. B., & Borisenko, V. E. (2008). Effects of oxygen, fluorine, and hydroxyl passivation on electronic properties of 〈001〉-oriented silicon nanowires. Journal of Applied Physics, 104, 024314.

Moraga, G. G. (1993). Cluster chemistry. Berlin: Springer

Morse, M. D. (1986). Clusters of transition-metal atoms. Chemical Reviews, 86, 1049.

Nakabayashi, J., Yamamoto, D., & Kurihara, S. (2009). Band-selective filter in a zigzag graphene nanoribbon. Physical Review Letters, 102, 066803.

Nava, P., Seierka, M., & Ahlrichs, R. (2003). Density functional study of palladium clusters. Physical Chemistry Chemical Physics, 5, 3372.

Neto, A. H. C., Guinea, F., Peres, N. M. R., Novoselov, K. S., & Geim, A. K. (2009). The electronic properties of graphene. Reviews of Modern Physics, 81, 109.

Novoselov,K.S.,Geim,A.K.,Morozov,S.V.,Jiang, D.,Zhang,Y.,Dubonos,S. V., Grigorieva, I. V., & Firsov, A. A. (2004). Electric field effect in atomically thin carbon films. Science, 306, 666.

Noya, E. G., & Doye, J. P. K. (2006), Structural transitions in the 309-atom magic number Lennard-Jones cluster. Journal of Physical Chemistry, 124, 104503.

Pan, Z. W., Dai, Z. R., & Wang, Z. L. (2001). Nanobelts of semiconducting oxides. Science, 291, 1947.

Pathak, S., Shenoy, V. B., & Baskaran, G. (2008). Possibility of High Tc Superconductivity in doped Graphene, arXiv:0809.0244v1 [cond-mat.supr-con] 1 Sep 2008.

Pawluk, T., Hirata, Y., & Wang, L. (2005). Studies of iridium nanoparticles using density functional theory calculations. Journal of Physical Chemistry B, 109, 20817.

Payne, F. W., Jiang, W., & Bloomfield, L. A. (2006). Magnetism and magnetic isomers in free chromium clusters. Physical Review Letters, 97, 193401.

Pedersen, T. G., Flindt, C., Pedersen, J., Jauho, A.-P., Mortensen, N. A., & Pedersen, K. (2008). Optical properties of graphene antidot lattices. Physical Review B, 77, 245431.

Pedersen, T. G., Flindt, C., Pedersen, J., Mortensen, N. A., Jauho, A.-P., & Pedersen, K. (2008). Graphene antidot lattices: Designed defects and spin qubits. Physical Review Letters, 100, 136804.

Pekoz, R., & Erkoc, S. (2008). Quantum chemical treatment of Li/Li⁺ doped defected carbon nanocapsules. Physica E, 40, 2752.

Peres, N., Castro, A., & Guinea, F. (2006). Conductance quantization in mesoscopic graphene. Physical Review B, 73, 195411.

Peres, N. M. R., Guinea, F., & Neto, A. H. C. (2006). Electronic properties of two-dimensional carbon. Annals of Physics, 321, 1559.

Pisani, L., Chan, J. A., Montanari, B., & Harrison, N. M. (2007). Electronic structure and magnetic properties of graphitic ribbons. Physical Review B, 75, 064418.

Qi, J., Shi, D., Zhao, J., & Jiang, X. (2008). Stable structures and electronic properties of the oriented Bi Nanowires and Nanotubes from first-principle calculations. Journal of Physical Chemistry C, 112, 10745.

Rathi, S. J., & Ray, A. K. (2008). On the existence and stability of single walled SiGe nanotubes. Chemical Physics Letters, 466, 79.

Rey, C., Gallego, L. J., Garcia-Rodeja, J., Alonso, J. A., & Iniguez, M. P. (1993). Molecular-dynamics study of the binding energy and melting of transition-metal clusters. Physical Review B, 48, 8253.

Rodriguez-Lopez, J. L., Aguilera-Granja, F., Michaelian, K., & Vega, A. (2003). Structure and magnetism of cobalt clusters. Physical Review B, 67, 174413.

Rosales, L., Pacheco, M., Barticevic, Z., Latge, A., & Orellana, P. A. (2008). Transport properties of graphene nanoribbons with side-attached organic molecules. Nanotechnology, 19, 065402.

Rudd, R. E., & Lee, B. (2008). Mechanics of silicon nanowires: size-dependent elasticity from first principles. Molecular Simulation, 34, 1.

Rurali, R. (2005). Electronic and structural properties of silicon carbide nanowires. Physical Review B, 71, 205405.

Rurali, R., & Lorente, N. (2005). Metallic and semimetallic silicon 〈100〉 nanowires. Physical Review Letters, 94, 026805.

Sadowski, T., & Ramprasad, R. (2007). Stability and electronic structure of CdSe nanorods from first principles. Physical Review B, 76, 235310.

Sasaki, K. I., Murakami, S., & Saito, R. (2006). Gauge field for edge state in graphene. Journal of the Physical Society of Japan, 75, 074713.

Sevincli, H., Topsakal, M., Durgun, E., & Ciraci, S. (2008). Electronic and magnetic properties of 3d transition-metal atom adsorbed graphene and graphene nanoribbons. Physical Review B, 77, 195434.

Shevlin, S. A., & Guo, Z. X. (2006). Transition-metal-doping-enhanced hydrogen storage in boron nitride systems. Applied Physics Letters, 89, 153104.

Shvartsburg, A. A., & Jarrold, M. F. (1999). Tin clusters adopt prolate geometries. Physical Review A, 60, 1235.

Shvartsburg, A. A., & Jarrold, M. F. (2000). Transition from covalent to metallic behavior in group-14 clusters. Chemical Physics Letters, 317, 615.

Sieck, A., Frauenheim, T., & Jackson, K. A. (2003). Shape transition of medium-sized neutral silicon clusters. Physica Status Solidi B, 240, 537.

Singh, R., & Kroll, P. (2009). Magnetism in graphene due to single-atom defects: dependence on the concentration and packing geometry of defects. Journal of Physics: Condensed Matter, 21, 196002.

Son, Y. W., Cohen, M. L., & Louie, S. G. (2006). Half-metallic graphene nanoribbons. Nature, 444, 347.

Stillinger, F. H., & Weber, T. A. (1985). Computer simulation of local order in condensed phases of silicon. Physical Review B, 31, 5262.

Sun, X. H., Li, C. P., Wong, W. K., Wong, N. B., Lee, C. S., Lee, S. T., & Teo, B. K. (2002). Formation of silicon carbide nanotubes and nanowires via reaction of silicon (from disproportionation of silicon monoxide) with carbon nanotubes. Journal of the American Chemical Society, 124, 14464.

Tang, C., Yan, W., Zheng, Y., Li, G., & Li, L. (2008). Dirac equation description on the electronic states and magnetic properties of a square graphene quantum dot, arXiv:0811.4312v1 [cond-mat.str-el] 26 Nov 2008.

Tiago, M. L., Zhou, Y., Alemany, M. M. G., Saad, Y., & Chelikowski, J. R. (2006). Evolution of magnetism in iron from the atom to the bulk. Physical Review Letters, 97, 147201.

Topsakal, M., Akturk, E., Sevincli, H., and Ciraci, S. (2008). First-principles aoach to monitoring the band gap and magnetic state of a graphene nanoribbon via its vacancies. Physical Review B, 78, 235435.

Ustunel, H., & Erkoc, S. (2007). Structural properties and stability of nanoclusters. Journal of Computational and Theoretical Nanoscience, 4, 928.

Ustunel, H., Roundy, D., & Arias, T. A. (2005). Modelling a suspended nanotube oscillator. Nano Letters, 5, 523.

Venkataramanan, N. J., Khazaei, M., Sahara, R., Mizuseki, H., & Kawazoe, Y. (2009). First-principles study of hydrogen storage over Ni and Rh doped BN sheets. Chemical Physics, 359, 173.

Vvedensky, D. D. (2004). Multiscale modelling of nanostructures. Journal of Physics: Condensed Matter, 16, R1537.

Wales, D. J. & Doye, J. P. K. (1997). Global optimization by basin-hong and the lowest energy structures of lennard-jones clusters containing up to 110 atoms. Journal of Physical Chemistry A, 101, 5111.

Wang, G., & Li, X. (2008). Predicting Young’s modulus of nanowires from first-principles calculations on their surface and bulk materials. Journal of Applied Physics, 104, 113517.

Wang, W. L., Meng, S., & Kaxiras, E. (2008). Graphene nanoflakes with large spin. Nano Letters, 8, 241.

Wang, Z. F., Li, Q., Zheng, H., Ren, H., Su, H., Shi, Q. W., & Chen, J. (2007). Tuning the electronic structure of graphene nanoribbons through chemical edge modification: a theoretical study. Physical Review B, 75, 113406.

Wang, Z. L. (2004). Functional oxide nanobelts: materials, properties and potential applications in nanosystems and biotechnology. Annual Review of Physical Chemistry, 55, 159.

Weltner, W. J., & Van Zee, R. J. (1984). Transition metal molecules. Annual Review of Physical Chemistry, 35, 291.

Wright, A. R., Wang, G. X., Xu, W., Zeng, Z., & Zhang, C. (2009). The spin-orbit interaction enhanced terahertz absorption in graphene around the K point. Microelectronics Journal, 40, 857.

Wu, K. L., Lai, S. K., & Lin, S. D. (2005). Finite temperature properties for zinc nanoclusters. Molecular Simulation, 31, 399.

Wu, X., & Zeng, X. C. (2008). Sawtooth-like graphene nanoribbon. Nano Research, 1, 40.

Wu, X., Pei, Y., & Zeng, X. C. (2009). B₂C graphene, nanotubes, and nanoribbons. Nano Letters. doi: 10.1021/nl803758s.

Xie, Y. E., Chen, Y. P., Sun, L. Z., Zhang, K. W., & Zhong, J. X. (2009). The effect of corner form on electron transport of L-shaped graphene nanoribbons. Physica B, 404, 1771.

Yang, M., Jackson, K. A., Koehler, C., Frauenheim, T., & Jellinek, J. (2006). Structure and shape variations in intermediate-size cor clusters. Journal of Chemical Physics, 124, 024308.

Yang, R., & Wang, Z. L. (2006). Springs, rings, and spirals of rutile-structured tin oxide nanobelts. Journal of the American Chemical Society, 128, 1466.

Yao, Y. H., Gu, X., Ji, M., Gong, X. G., & Wang, D.-S. (2007). Structures and magnetic moments of Ni_n (\(n = 10 - 60\)) clusters. Physics Letters A, 360, 629.

Zhang, C., Chen, L., & Ma, Z. S. (2008). Orientation dependence of the optical spectra in graphene at high frequencies. Physical Review B, 77, 241402.

Zhang, W., Ran, X., Zhao, H., & Wang, L. (2004). The nonmetallicity of molybdenum clusters. Journal of Chemical Physics, 121, 7717.

Zhang, X. W., & Yang, G. W. (2009). Novel band structures and transport properties from graphene nanoribbons with armchair edges. Journal of Physical Chemistry C, 113, 4662.

Zhang, Y. Y., Wang, C. M., & Tan, V. B. C. (2008). Examining the effects of wall numbers on buckling behavior and mechanical properties of multiwalled carbon nanotubes via molecular dynamics simulations. Journal of Applied Physics, 103, 053505.

Zhou, J., & Dong, J. (2008). Radial breathing-like mode of wide carbon nanoribbon. Physics Letters A. doi: 10.1016/j.physleta.2008.10.059.

Title: Modeling of Nanostructures
Authors: Hande Toffoli
Sakir Erkoç
Daniele Toffoli
Publisher: Springer Netherlands
Book: Handbook of Computational Chemistry
Print ISBN: 978-94-007-0710-8

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

Copyright Year: 2012
DOI: https://doi.org/10.1007/978-94-007-0711-5_27

Springer Professional

Abstract

Please log in to get access to your license.

Dont have a licence yet? Then find out more about our products and how to get one now:

Springer Professional "Wirtschaft+Technik"

Springer Professional "Technik"

Springer Professional "Wirtschaft"

Premium Partner