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

Received: 08 August 2014; Accepted: 13 March 2015
This paper is written in Russian
Citation: A.V. Popov. Structure and properties of small clusters of transition 3d-element nitrides. Letters on Materials, 2015, 5(1) 44-47
BibTex   DOI: 10.22226/2410-3535-2015-1-44-47

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.

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