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论文类型： 期刊论文

发表时间： 2009-02-01

发表刊物： JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE

收录刊物： SCIE、EI

卷号： 6

期号： 2

页面范围： 318-326

ISSN号： 1546-1955

关键字： Cluster; Gold; Nanostructure; First-Principles

摘要： Because of the importance in catalysis, nanoelectronics and biomedicine, gold nanoclusters have been the focus of intensive studies in the past decades. In this article, we review recent theoretical progresses on the lowest-energy structures for medium-sized Au clusters with 20-60 atoms using first-principles approaches. The systems we discussed include closed-packed clusters with ordered and disordered structures, fullerene-like cage clusters, tubular clusters, and pyramid-based clusters. The stabilization mechanism for each type of isomers was explained. These fascinating atomic structures not only represent novel spheroid molecules with interesting structures and properties, but also are potential building blocks for nanostructured materials and devices.