Abstract—A simple scheme for estimating the adsorption energy of polar molecules on solid state substrates has been proposed within the Harrison bond orbitals method. Analytical expressions are obtained for the ionic and metallic components of the adsorption energy for diatomic and tetraatomic molecules. The adsorption of GaCl and AlCl3 on a semiconductor substrate is considered as an example.
Similar content being viewed by others
REFERENCES
Y. Wang and G. S. Hwang, “Origin of nonlocal interactions in adsorption of polar molecules on Si(001)-2 x 1,” J. Chem. Phys. 122, 164706 (2005).
H. X. Young, Y. Yu, L.F. Xu, and C. Z. Gu, “Ab initio study of molecular adsorption on hydrogenated diamond (001) surfaces,” J. Phys.: Conf. Ser. 29, 145–149 (2006).
C. Campbell, J. R. B. Gomes, M. Fischer, and M. Jorge, “A new model for predicting adsorption of polar molecules in MOFs with unsaturated metal sites,” Phys. Chem. Lett. 9 (12), 3544–3553 (2018).
G. R. Hutchison, M. A. Ratner, and T.J. Marks, “Adsorption of polar molecules on a molecular surface,” J. Phys. Chem. 105 (15), 2881–2884 (2001).
D. Deutsch, A. Natan, Y. Shapira, and L. Kronik, “Electrostatic properties of adsorbed polar molecules: Opposite behavior of a single molecule and a molecular monolayer,” J. Am. Chem. Soc. 120 (10), 2989–2997 (2007).
A. Kokalj, “Electrostatic model for treating long-range lateral interactions between polar molecules adsorbed on metal surfaces,” Phys. Rev. B. 84, 045418 (2011).
E. S. Alldredge, Ş. C. Bădescu, N. Bajwa, et al., “Adsorption of linear chain molecules on carbon nanotubes,” Phys. Rev. B. 78, 161403(R) (2008).
X. Zhao and J. K. Johnson, “An effective potential for adsorption of polar molecules on graphite,” Mol. Simul. 31 (1), 1–10 (2005).
J. Berashevich and T. Chakraborty, “Doping graphene by adsorption of polar molecules at the oxidized zigzag edges,” Phys. Rev. B. 81, 205431 (2010).
O. Echt, A. Kaiser, S. Zottl, et al., “Adsorption of polar and nonpolar molecules on isolated cationic C60, C70, and their aggregates,” ChemPlusChem. 78, 910–920 (2013).
W. A. Harrison, Electronic Structure and the Properties of Solids: The Physics of the Chemical Bond (W.H. Freeman and Company, San Francisco, 1980; Mir, Moscow, 1983).
W. A. Harrison, “Theory of two-center bond,” Phys. Rev. B. 27 (6), 3592–3604 (1983).
S. Yu. Davydov and O. V. Posrednik, The Method of Binding Orbitals in the Theory of Semiconductors (SPbGETU, St. Petersburg, 2007) [in Russian].
Physical Values, The Handbook, Ed. by I. S. Grigor’ev and E. Z. Meilikhov (Energoatomizdat, Moscow, 1991) [in Russian].
Short Handbook of Physical Chemical Values, Ed. by K. P. Mishchenko and A. A. Ravdel’ (Khimiya, Leningrad, 1974) [in Russian].
H.Y. Abdulah, “Dissociation energy of ground state of GaCl molecule,” J. Ovonic Res. 9 (2), 55–60 (2013).
S. Yu. Davydov, Adsorption Theory: Model Hamiltonian Method (SPbGETU LETI, St. Petersburg, 2013) [in Russian].
S. Yu. Davydov, A. A. Lebedev, and O. V. Posrednik, An Elementary Introduction to the Theory of Nanosystems (Lan’, St. Petersburg, 2014) [in Russian].
V. I. Gavrilenko, A. M. Grekhov, D. V. Korbutyak, and V. G. Litovchenko, Optical Properties of Semiconductors: A Handbook (Naukova Dumka, Kiev, 1987) [in Russian].
C. Sasaoka, Y. Kato, and A. Usui, “Thermal desorption of galliumchloride adsorbed on GaAs (100),” Jap. J. Appl. Phys. 30 (10A), L1756–L1759 (1991).
Tables of Interatomic Distances and Configuration in Molecules and Ions, Ed. by L. E. Sutton (The Chemical Society, London, 1958).
K. Aarset, Q. Shen, H. Thomassen, et al., “Molecular structure of the aluminum halides, Al2Cl6, AlCl3, Al2Br6, AlBr3, and AlI3, obtained by gas-hhase electron-diffraction and ab initio molecular orbital calculations,” J. Phys. Chem. A. 103 (11), 1644–1652 (1999).
S. Y. Davydov and O. V. Posrednik, “On the theory of elastic properties of two-dimensional hexagonal structures Phys. Solid State57 (4), 837–843 (2015).
L. A. Bol’shov, A. P. Napartovich, A. G. Naumovets, and A. G. Fedorus, “Submonolayer films on the surface of metals,” Sov. Phys. Usp. 20, 432 (1977).
O. M. Braun and V. K. Medvedev, “Interaction between particles adsorbed on metal surfaces,” Sov. Phys. Usp. 32 (4), 328 (1989).
S. A. Kukushkin, V. I. Nikolaev, A. V. Osipov, et al., “Epitaxial gallium oxide on a SiC/Si substrate,” Phys. Solid State 58, 1876–1881 (2016).
Sh. Sh. Sharofidinov, S. A. Kukushkin, A. V. Red’kov, et al., “Growing III–V semiconductor heterostructures on SiC/Si substrates,” Tech. Phys. Lett. 45, 711–713 (2019).
ACKNOWLEDGMENTS
The authors are grateful to S. A. Kukushkin for suggesting the topic and useful discussions.
Author information
Authors and Affiliations
Corresponding author
Additional information
Translated by M.K. Katuev
About this article
Cite this article
Davydov, S.Y., Posrednik, O.V. Adsorption of Polar Molecules on a Solid Substrate. Mech. Solids 55, 90–93 (2020). https://doi.org/10.3103/S0025654420010082
Received:
Revised:
Accepted:
Published:
Issue Date:
DOI: https://doi.org/10.3103/S0025654420010082