Complex ion formation in liquid Ag-Se alloys

Abstract

Ab initio molecular dynamics simulations are used to investigate the structure and electronic properties of the liquid Ag-Se system at three compositions. The realism of the simulations is demonstrated by comparison with diffraction data for the stoichiometric case Ag${}_2$Se. As the Se content is increased beyond the stoichiometric value, short-lived Se${}_n$ complexes are formed. The concentration of complexes and the associated changes of electronic structure can be explained using a simple ionic model.

11 pages, 4 Poscript figures, uses REVTEX