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A density functional theory study of small bimetallic PdnAl +/- (n=1-8) clusters

文献类型：期刊论文

作者Wen Jun-Qing1,2; Zhang Jian-Min1; Zhou Hong2; Yao Pan2; Wang Jun-Fei3
刊名ACTA PHYSICA SINICA
出版日期2014-06-01
卷号63
关键词Densidy-functional Theory Pdnal +/-(N=1-8) Clusters Geometric Structure Polarizations
ISSN号1000-3290
DOI10.7498/aps.63.113101
文献子类Article
英文摘要Geometries, stabilities, and polarizations of PdnAl +/-(n = 1-8) have been calculated using the density functional theory at BPW91/LANL2DZ level. The growth pattern for different sized PdnAl(n = 1-8) clusters is of Al-substituted Pdn+1 clusters, which shows the similar configuration of most stable Pdn+1 clusters except that of Pd6Al and Pd8Al. Geometries of ground state PdnAl (+/-)(n = 1-8) clusters keep the same structures of PdnAl clusters except that of Pd2Al+ and Pd6Al+. Al atoms in the ground state PdnAl and PdnAl+ isomers tend to occupy the most highly coordinated position. Analysis of stabilities shows that Pd-4, Pd3Al and Pd3Al +/- are more stable than other clusters. Study of polarizations shows that Pd-rich clusters have a strong nonlinear optical effect and are easy to be polarized by external electromagnetic field.
WOS关键词SMALL PALLADIUM CLUSTERS ; PD CLUSTERS ; AB-INITIO ; ELECTRONIC STATES ; MAGNETISM ; STABILITY ; ANIONS ; MODEL
语种英语
WOS记录号WOS:000338747800026
出版者CHINESE PHYSICAL SOC
源URL[http://119.78.100.186/handle/113462/49245]  
专题中国科学院近代物理研究所
通讯作者Wen Jun-Qing
作者单位1.Shaanxi Normal Univ, Coll Phys & Informat Technol, Xian 710062, Peoples R China
2.Xian Shiyou Univ, Coll Sci, Xian 710065, Peoples R China
3.Northwest Univ, Inst Modern Phys, Xian 710069, Peoples R China
推荐引用方式
GB/T 7714		 Wen Jun-Qing,Zhang Jian-Min,Zhou Hong,et al. A density functional theory study of small bimetallic PdnAl +/- (n=1-8) clusters[J]. ACTA PHYSICA SINICA,2014,63.
APA Wen Jun-Qing,Zhang Jian-Min,Zhou Hong,Yao Pan,&Wang Jun-Fei.(2014).A density functional theory study of small bimetallic PdnAl +/- (n=1-8) clusters.ACTA PHYSICA SINICA,63.
MLA Wen Jun-Qing,et al."A density functional theory study of small bimetallic PdnAl +/- (n=1-8) clusters".ACTA PHYSICA SINICA 63(2014).

入库方式： OAI收割

来源：近代物理研究所

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