Competition Among fcc-Like, Double-Layered Flat, Tubular Cage, and Close-Packed Structural Motifs for Medium-Sized Aun (n = 21-28) Clusters

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• 作者：Dongxu Tian ; Jijun Zhao
• 刊名：Journal of Physical Chemistry A
• 出版年：2008
• 出版时间：April 10, 2008
• 年：2008
• 卷：112
• 期：14
• 页码：3141 - 3144
• 全文大小：204K
• 年卷期：v.112,no.14(April 10, 2008)
• ISSN：1520-5215

文摘

Using density functional theory calculations, we compared four kinds of possible structural motifs of themedium-sized Au_n (n = 21-28) clusters, i.e., fcc-like, double-layered flat, tubular cage, and close-packed.Our results show strong competition between those structural motifs in the medium-sized gold clusters. Au_n(n = 21-23) adopt fcc-like structure owing to the high stability of tetrahedral Au₂₀. A structural transitionfrom fcc-like to tubular occurs at Au₂₄, and the tubular motif continues at Au₂₇ and Au₂₈. Meanwhile, adouble-layered flat structure was found at Au₂₅, and a pyramid-based structure at Au₂₆. The relationshipbetween electronic properties and cluster geometry was also discussed.