Non-covalent interaction of carbon, silicon and germanium atoms

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Resumo

From first principles (electron gas approximation) the calculation of non-covalent interaction potentials for homo- and heteroatomic pairs of carbon, silicon and germanium without the formation of valence chemical bonds was carried out. The calculations took into account the coulomb, kinetic, exchange, and correlation contributions to the interaction energy. The electron density was set taking into account the shell structure of atoms in the Hartree-Fock approximation. The parameters of the Lennard-Jones and Morse potentials and the constants of the dispersion interaction are calculated for all cases. It is shown that for non-covalent interaction the known empirical rules of Lorentz-Berthelot combination for potential parameters are not always fulfilled. Based on the calculations a new generalized potential is proposed that can be used in molecular dynamics and Monte Carlo simulations, as well as in constructing equations of state. Calculations of the second virial coefficient for monatomic carbon vapor are carried out.

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Sobre autores

A. Sokurov

Institute of Applied Mathematics and Automation – the filial branch of Federal State Budgetary Scientific Establishment “Federal Scientific Center “Kabardin-Balkar Scientific Center of Russian Academy of Sciences”

Email: rsergo@mail.ru
Rússia, Nalchik

S. Rekhviashvili

Institute of Applied Mathematics and Automation – the filial branch of Federal State Budgetary Scientific Establishment “Federal Scientific Center “Kabardin-Balkar Scientific Center of Russian Academy of Sciences”

Autor responsável pela correspondência
Email: rsergo@mail.ru
Rússia, Nalchik

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2. Fig. 1. Interaction potential for the Ar–Ar system: solid curve – real work, dashed – work [23], dotted – work [24].

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3. 2. Distribution of radial electron densities of atoms.

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4. Fig. 3. Interaction potentials of homoatomic pairs.

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5. 4. Interaction potentials of heteroatomic pairs.

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6. 5. Temperature dependence of the second virial coefficient for carbon.

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