Structure and dynamics of liquid AsSe4 from ab initio molecular dynamics simulation

Abstract

Structural and dynamical properties of AsSe4 liquids have been studied by ab initio molecular dynamics simulations as a function of temperature. Calculated neutron structure factors are in good agreement with experimental data. Results show the existence of a significant amount of As-As homopolar bonds and of SeI and AsIV units which are not part of the picture of the cross-linking As(Se1/2)3 pyramids usually proposed for the glassy state.