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- W2393463920 abstract "Based on B3LYP of density functional theory(DFT) method with basis set of 6-311G(d),eight kinds of P_6 clusters are studied and the geometries energy levels,thermodynamic properties of the isomers are discussed.The HOMO-LUMO gaps and the chemical activation of P_6 clusters are investigated.The relationships between thermodynamic functions and temperature about the isomers are obtained." @default.
- W2393463920 created "2016-06-24" @default.
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- W2393463920 date "2006-01-01" @default.
- W2393463920 modified "2023-09-23" @default.
- W2393463920 title "Theoretical study on the energy levels,thermodynamic properties of P_6 clusters" @default.
- W2393463920 hasPublicationYear "2006" @default.
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