Title of article
Structure of phosphorus-selenium glasses: results from ab initio molecular dynamics simulations
Author/Authors
Sergi، Alessandro نويسنده , , Ferrario، Mauro نويسنده , , Buda، Francesco نويسنده , , McDonald، Ian R. نويسنده ,
Issue Information
روزنامه با شماره پیاپی سال 2000
Pages
-700
From page
701
To page
0
Abstract
Car-Parrinello molecular dynamics calculations have been carried out for phosphorusselenium 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 defined molecular units.
Keywords
Chemical synthesis , Organic compounds , Fullerenes , Infrared spectroscopy , Electronic paramagnetic resonance (EPR)
Journal title
MOLECULAR PHYSICS
Serial Year
2000
Journal title
MOLECULAR PHYSICS
Record number
42102
Link To Document