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V. Gurin

Publications and source records attributed to V. Gurin.

2 recordsLinked to original sources
arXiv2015

Calculation of small arsenic and antimony chalcogenide clusters with an application to vitreous chalcogenide structure

Small clusters of the As/Sb-S/Se system that is of importance for simulation of elementary structure units of chalcogenide glasses are calculated using DFT technique. Different structures of As2Xn- and Sb2Xn- (X=S,Se) with proper hydrogen termination are compared by the total electronic energy values. The most stable As-X structures are of corner-sharing (CS) type (i.e. the elementary AsX3-pyramids linked via one X atom, and in the case of Sb-X family a new asymmetrical Sb2Se3 cluster appears rather than its compact (C3h) form.

cond-mat.mtrl-sci↗
arXiv2013

A simulation of the cluster structures in Ge-Se vitreous chalcogenide semiconductors

A structure of germanium selenide glasses is simulated by the featured clusters built from the tetrahedral GeSe4 units up to the clusters with six germanium atoms (Ge6Se16H4 and Ge6Se16H8). Quantum chemical calculations at the DFT level with effective core potentials for Ge and Se atoms for the clusters of different composition reveal their relative stability and optical properties.

cond-mat.mtrl-sci↗