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Computational nanotechnology, 2016, Issue 1, Pages 24–29
(Mi cn58)
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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.
Citation:
V. G. Zavodinskó, O. A. Gorkusha, “Application of orbital-free approach to simulation of multi atomic systems with various directions of interatomic bonds”, Comp. nanotechnol., 2016, no. 1, 24–29
Linking options:
https://www.mathnet.ru/eng/cn58 https://www.mathnet.ru/eng/cn/y2016/i1/p24
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Statistics & downloads: |
Abstract page: | 136 | Full-text PDF : | 47 | References: | 29 |
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