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个人信息Personal Information
副教授
硕士生导师
性别：男
毕业院校：中科院山西煤化所
学位：博士
所在单位：化学学院
学科：物理化学
办公地点：化工综合楼C213
联系方式：tiandx@dlut.edu.cn；13940816371
电子邮箱：tiandx@dlut.edu.cn
Competition among fcc-like, double-layered flat, tubular cage, and close-packed structural motifs for medium-sized Au-n (n=21-28) clusters
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论文类型：期刊论文
发表时间：2008-04-10
发表刊物：JOURNAL OF PHYSICAL CHEMISTRY A
收录刊物：PubMed、SCIE、EI
卷号：112
期号：14
页面范围：3141-3144
ISSN号：1089-5639
摘要：Using density functional theory calculations, we compared four kinds of possible structural motifs of the medium-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 Au-20. A structural transition from fcc-like to tubular occurs at Au-24, and the tubular motif continues at Au-27 and Au-28. Meanwhile, a double-layered flat structure was found at Au-25, and a pyramid-based structure at Au-26. The relationship between electronic properties and cluster geometry was also discussed.