Structural analysis of models for AsxS1−x glasses

The structural models of chalcogenide glasses As_xS_1?x for x = 0.2 and 0.5 have been constructed by the three-step procedure and the characteristic dependence of atomic scale structure on the As content has been analysed. The AsS bonds are most favorable and the distributions of bond lengths and bond angles are very narrow around their minimum energy configurations. The glass of x = 0.2 consists of cross-linked linear chains and the number of molecular units increases drastically in the range of x = 0.4 ≈ 0.5. Furthermore, the two-dimensional network cannot be seen for x = 0.2 and 0.5, which is the essential difference from the glass with x = 0.4.