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; firstname.lastname@example.org
O. A. Gorkusha – Institute of Applied Mathematics, 54 Dzerzhinskogo str., 680000 Khabarovsk, Russia; email@example.com
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.