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Structure of phosphorus-selenium glasses: results from ab initio molecular dynamics simulations |
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| Authors: | ALESSANDRO SERGI MAURO FERRARIO FRANCESCO BUDA IAN R. MCDONALD |
| Affiliation: | 1. Istituto Nazionale per la Fisica della Materia and Dipartimento de Fisica , Universitá degli Studi di Modena e Reggio Emilia , Via G. Campi 213/A, 41100, Modena, Italy;2. Department of Physical and Theoretical Chemistry , Vrije Universiteit Amsterdam , De Boeleloon 1983, NL-1081 HV, Amsterdam, The Netherlands;3. Department of Chemistry , University of Cambridge , Lensfield Road, Cambridge, CB2 1EW, UK |
| Abstract: | Car-Parrinello molecular dynamics calculations have been carried out for phosphorus-selenium mixtures of compositions corresponding to overall stoichiometrics 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 defined molecular units. |
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