NANOSYSTEMS: PHYSICS, CHEMISTRY, MATHEMATICS, 2016, 7 (3), P. 427–432
Development of an orbital-free approach for simulation of multi-atomic nanosystems with covalent bonds
V. G. Zavodinsky – Institute for Material Science, 153 Tikhookeanskaya str., 680042 Khabarovsk, Russia; vzavod@mail.ru
O. A. Gorkusha – Institute of Applied Mathematics, 54 Dzerzhinskogo str., 680000 Khabarovsk, Russia; o-garok@rambler.ru
On the example of the three-atomic clusters Al3, Si3, and C3, it is shown that an orbital-free version of the density functional theory may be used for finding equilibrium configurations of multi-atomic systems with both metallic and covalent bonding. The equilibrium interatomic distances, interbonding angles and binding energies are found to be in good agreement with known data.
Keywords: Orbital-free, density functional, covalent bonding, angle dependence.
PACS 03.65.-w
DOI 10.17586/2220-8054-2016-7-3-427-432
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