Structure and Thermodynamics of Phosphorus Oxide Caged Clusters
R.A. Laviolette, M.T. Benson
Idaho National Laboratory P.O. Box 1625
Randall.Laviolette@science.doe.gov, Michael.Benson@inl.gov
Ключевые слова: density functional theory, phosphorus oxide clusters, LDA, GGA
Страницы: 54-59
Аннотация
The structure and thermodynamics of the following phosphorus oxide caged clusters were calculated in the gas phase at STP via both the local density approximation (LDA) and a generalized gradient approximation (BLYP) of density functional theory: the experimentally characterized trioxide (P4O6) and pentoxide (P4O10), and in order of thermodynamic preference, the hypothetical P24O60, P8O20, P24O48, and P20O20. All of the hypothetical oxides would dissociate to the pentoxide at equilibrium. Secondarily, the LDA calculation of the enthalpy of formation was unexpectedly superior to the BLYP calculation.
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