Structural and Electronic Properties of Pt3 and Pt3m Clusters(M=Au, Ag, Sn, Fe)

摘要：

With density functional theory,the structural and electronic properties of Pts and Pt3M clusters(M=Au, Ag,Sn,Fe)have been studied.It is found that all the Pt3M clusters show planar and tetrahedral structures and their Pt-Pt bond lengths are larger than the bond lengths of Pt3.The effect of M doping on electronic properties of Pt3 clusters have been investigated.It is found that by adding one M atom, energy gaps of the corresponding clusters become smaller.The calculated results also indicate that M atom makes the highest energy level of Pt atoms shift highly,except for tetrahedral Pt3Au clusters.These may be good for analyzing adsorption problems.

关键词： pt cluster homo

作者: Dongmei Li

作者单位: Key Laboratory for Optoelectronics and Communication of Jiangxi Province,Jiangxi Science & Technology Normal University,Nanchang 330013,China

会议类型: 国际会议

会议名称: 2012 2nd International Conference on Advanced Material Research(2012 第二届先进材料研究国际会议 ICAMR2012)

会议地点: 成都

会议语种:英文

页码: 143-146

在线出版日期: 2012-01-07（万方平台首次上网日期，不代表论文的发表时间）