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

被引：0
作者：
Li, Dongmei [1 ]
机构：
[1] Jiangxi Sci & Technol Normal Univ, Key Lab Optoelect & Commun Jiangxi Prov, Nanchang 330013, Peoples R China
来源：
ADVANCED MATERIALS RESEARCH II, PTS 1 AND 2 | 2012年 / 463-464卷
关键词：
pt; cluster; homo; CO; OXYGEN;
D O I：
10.4028/www.scientific.net/AMR.463-464.143
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
With density functional theory, the structural and electronic properties of Pt-3 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 Pt-3. The effect of M doping on electronic properties of Pt-3 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.
引用
收藏
页码：143 / 146
页数：4
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