Development of an orbital-free approach for simulation of multi-atomic nanosystems with covalent bonds
https://doi.org/10.17586/2220-8054-2016-7-3-427-432
Abstract
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.
About the Authors
V. G. Zavodinsky
Institute for Material Science
Russian Federation
Russian Federation
153 Tikhookeanskaya str., 680042 Khabarovsk
O. A. Gorkusha
Institute of Applied Mathematics
Russian Federation
Russian Federation
54 Dzerzhinskogo str., 680000 Khabarovsk
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Review
For citations:
Zavodinsky V.G., Gorkusha O.A. Development of an orbital-free approach for simulation of multi-atomic nanosystems with covalent bonds. Nanosystems: Physics, Chemistry, Mathematics. 2016;7(3):427-432. https://doi.org/10.17586/2220-8054-2016-7-3-427-432
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