Study of structures and electronic properties of Pdn-1Pb and Pdn (n ≤ 8) clusters

被引：0
|
作者：
Fang Fang [1 ]
Zhu Yu
Zhao Qian
Jiang Gang
Wang Hong-Yan
机构：
[1] Hubei Inst Matl, Sch Informat Engn, Enshi 445000, Peoples R China
[2] Hubei Inst Matl, Sch Phys, Enshi 445000, Peoples R China
[3] SW Univ, Sch Phys Sci & Technol, Chongqing 400715, Peoples R China
[4] Sichuan Univ, Inst Atom & Mol Phys, Chengdu 610065, Peoples R China
来源：
CHINESE JOURNAL OF STRUCTURAL CHEMISTRY | 2007年 / 26卷 / 09期
关键词：
Pd-Pb bimetallic clusters; equilibrium geometries; bonding energy; electron affinity; ionization potential; HOMO-LUMO gap;
D O I：
暂无
中图分类号：
O61 [无机化学];
学科分类号：
070301 ; 081704 ;
摘要：
Geometric and electronic properties of Pdn-1Pb and Pdn (n <= 8) clusters have been studied by using density functional theory with effective core potentials, focusing on the differences between mono- and bimetallic clusters. The average bond length of Pdn-1Pb (n <= 8) bimetallic clusters is longer than that of pure palladium clusters except for n = 2 and 3. The most stable structure of Pdn-1Pb (n <= 7) is the singlet where there is at least a Pd or Pb atom on its excited state. The energy gaps of Pd-Pb binary clusters are narrower than those of Pdn clusters, and then the chemical activity is strengthened when Pd-n clusters are doped with Pb.
引用
收藏
页码：1092 / 1096
页数：5
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