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標題: Computational Notes on the Thermostatistics of the Most Stable Ionic Au-32 Isomers
作者: Chang, C.M.
Jalbout, A.F.
Contreras-Torres, F.F.
關鍵字: Au-32 Clusters
Ab Intio Methods
Doube Zeta Basis Set
Disordered Clusters
期刊/報告no:: Journal of Computational and Theoretical Nanoscience, Volume 6, Issue 7, Page(s) 1491-1493.
摘要: The present study focuses on the thermodynamic evaluation of the lowest energy structure of Au-32(Z) (Z = +2, +1, 0, -1, -2). Theoretical computations using the generalized-gradient approximation (GGA) with the Perdew-Burke-Ernzerhof (PBE) parameterization and DNP basis set on the lowest energy isomer. We attempt to explain it stability from equations derived from canonical ensemble.
ISSN: 1546-1955
Appears in Collections:期刊論文



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