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Condensed Matter > Materials Science

arXiv:1504.00246 (cond-mat)
[Submitted on 1 Apr 2015]

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

Authors:V. Gurin, O. Shpotyuk, V. Boyko
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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.
Comments: 6 pages including 1 figure
Subjects: Materials Science (cond-mat.mtrl-sci); Chemical Physics (physics.chem-ph)
Cite as: arXiv:1504.00246 [cond-mat.mtrl-sci]
  (or arXiv:1504.00246v1 [cond-mat.mtrl-sci] for this version)
  https://doi.org/10.48550/arXiv.1504.00246

Submission history

From: Valerij Gurin S [view email]
[v1] Wed, 1 Apr 2015 14:20:36 UTC (327 KB)
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