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 experiments suggests that the real materials are characterized by the presence of substantial numbers of well defined molecular units.
Structure of phosphorus-selenium glasses: results from ab initio molecular dynamics simulations / A., Sergi; Ferrario, Mauro; F., Buda; Ir, Mcdonald. - In: MOLECULAR PHYSICS. - ISSN 0026-8976. - STAMPA. - 98:11(2000), pp. 701-707. [10.1080/00268970009483339]
Structure of phosphorus-selenium glasses: results from ab initio molecular dynamics simulations
FERRARIO, Mauro;
2000
Abstract
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 experiments suggests that the real materials are characterized by the presence of substantial numbers of well defined molecular units.
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