Structure of Phosphorus-Selenium Glasses: Results from Ab Initio Molecular Dynamics Simulations

Car-Parrinello molecular dynamics calculations have been carried out for phosphorus± selenium mixtures of compositions corresponding to overall stoichiometries PSe and P2Se. Comparison of the calculated structure factors with those obtained in neutron scattering experiements suggests that the real materials are characterized by the presence of substantial numbers of well de® ned molecular units.