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JOURNALS // Computational nanotechnology // Archive

Comp. nanotechnol., 2016 Issue 1, Pages 24–29 (Mi cn58)

05.13.18 MATHEMATICAL MODELING, NUMERICAL METHODS AND COMPLEXES PROGRAMS

Application of orbital-free approach to simulation of multi atomic systems with various directions of interatomic bonds

V. G. Zavodinskóa, O. A. Gorkushab

a Institute for Material Studies, Khabarovsk Scientific Center, Far Eastern Branch of the Russian Academy of Sciences
b Institute of Applied Mathematics, Far Eastern Branch of the Russian Academy of Sciences

Abstract: On the example of the three-atomic clusters Al$_3$, Si$_3$ and C$_3$ it is shown that the orbital-free version of the density functional theory may be used for finding equilibrium configurations of multi atomic systems with both the metallic and covalent bonding. The equilibrium interatomic distances, interbonding angles and binding energies are found in good accordance with known data.

Keywords: modeling, density functional, orbital free approach, trimers, covalent bonding.



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