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

TL;DR

This paper uses DFT calculations to analyze small arsenic and antimony chalcogenide clusters, revealing their most stable structures and providing insights into the elementary units of chalcogenide glasses.

Contribution

It introduces a computational approach to determine the stable geometries of As/Sb-S/Se clusters relevant for chalcogenide glass structure modeling.

Findings

Corner-sharing As-X structures are most stable.

A new asymmetrical Sb2Se3 cluster structure is identified.

The study enhances understanding of elementary chalcogenide units.

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.