Structure and properties of small clusters of transition 3d-element nitrides

A.V. Popov1
1Polzunov Altai State Technical University, 46 Lenin av., 656038, Barnaul, Russia
Abstract
The results of calculations of the parameters of the equilibrium structures of small clusters of transition 3d-element nitrides are presented. The calculations are performed by the spin-unrestricted Hartree-Fock method. The properties of the most stable structures, i.e., those with the lowest total energies among all those obtained, are discussed.
Received: 08 August 2014   Accepted: 13 March 2015
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