Structure and thermodynamics of phosphorus oxide caged clusters

Autor:	R. A. LaViolette, M. T. Benson
Rok vydání:	2012
Předmět:	Solid-state physics Chemistry Thermodynamics Gas phase Inorganic Chemistry chemistry.chemical_compound Generalized gradient Phosphorus oxide Materials Chemistry Pentoxide Density functional theory Physical and Theoretical Chemistry Local-density approximation Trioxide
Zdroj:	Journal of Structural Chemistry. 53:48-54
ISSN:	1573-8779 0022-4766
DOI:	10.1134/s0022476612010064
Popis:	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.
Databáze:	OpenAIRE
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