APPLICATION OF ORBITAL-FREE APPROACH TO SIMULATION OF MULTI ATOMIC SYSTEMS WITH VARIOUS DIRECTIONS OF INTERATOMIC BONDS
( Pp. 24-29)

On the example of the three-atomic clusters Al3, Si3 and C3 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.

Zavodinsky V.G., Gorkusha O.A., (2016), APPLICATION OF ORBITAL-FREE APPROACH TO SIMULATION OF MULTI ATOMIC SYSTEMS WITH VARIOUS DIRECTIONS OF INTERATOMIC BONDS. Computational Nanotechnology, 1 => 24-29.

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Modeling, the density functional, butalbitalin approach, the trimers, covalent bonds.