Calculation of small arsenic and antimony chalcogenide clusters with an application to vitreous chalcogenide structure
Materials Science
2015-04-02 v1 Chemical Physics
Abstract
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.
Keywords
Cite
@article{arxiv.1504.00246,
title = {Calculation of small arsenic and antimony chalcogenide clusters with an application to vitreous chalcogenide structure},
author = {V. Gurin and O. Shpotyuk and V. Boyko},
journal= {arXiv preprint arXiv:1504.00246},
year = {2015}
}
Comments
6 pages including 1 figure