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• W2039171932 startingPage "10119" @default.
• W2039171932 abstract "A systematic study of bimetallic Au(n)M(2) (n = 1-6, M = Ni, Pd, and Pt) clusters is performed by using density functional theory at the B3LYP level. The geometric structures, relative stabilities, HOMO-LUMO gaps, natural charges and electronic magnetic moments of these clusters are investigated, and compared with pure gold clusters. The results indicate that the properties of Au(n)M(2) clusters for n = 1-3 diverge more from pure gold clusters, while those for n = 4-6 show good agreement with Au(n) clusters. The dissociation energies, the second-order difference of energies, and HOMO-LUMO energy gaps, exhibiting an odd-even alternation, indicate that the Au(4)M(2) clusters are the most stable structures for Au(n)M(2) (n = 1-6, M = Ni, Pd, and Pt) clusters. Moreover, we predict that the average atomic binding energies of these clusters should tend to a limit in the range 1.56-2.00 eV." @default.
• W2039171932 created "2016-06-24" @default.
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• W2039171932 date "2011-01-01" @default.
• W2039171932 modified "2023-10-14" @default.
• W2039171932 title "Geometries, stabilities, and electronic properties of Pt-group-doped gold clusters, their relationship to cluster size, and comparison with pure gold clusters" @default.
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• W2039171932 doi "https://doi.org/10.1039/c0cp02506b" @default.
• W2039171932 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/21519630" @default.
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