Publication
Ab initio molecular dynamics simulations of liquid GeSe2 show that the first sharp diffraction peak in the concentration-concentration structure factor S-CC(k) is due to a sequence of connected fourfold rings. These subunits can be viewed as chains of edge-sharing tetrahedra. Ge atoms at the opposite tails of these chains are mostly miscoordinated and separated from each other by intermediate range distances. This result correlates a specific structural subunit to a subtle intermediate range order property, involving both the structural and chemical composition of the disordered network.
Christoph Bostedt, Alessandro Colombo, Giorgio Rossi
Kumar Varoon Agrawal, Jian Hao, Xuekui Duan, Mostapha Dakhchoune