Ab initio calculation of the geometric, electronic and magnetic properties of neutral and anionic Au(n)Pd (n=1-9) clusters

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	Ab initio calculation of the geometric, electronic and magnetic properties of neutral and anionic Au(n)Pd (n=1-9) clusters
	M. Ai-Jie; K. Xiao-Yu; C. Gang; Z. Ya-Ru; L. Yan-Fang; L. Peng; Z. Chi
	2011
发表期刊	Molecular Physics
ISSN	0026-8976
卷号	109 期号:11 页码:1485-1494
摘要	The ab initio method based on density functional theory at the B3PW91 level has been applied to study the geometric, electronic, and magnetic properties of neutral and anionic Au(n)Pd (n = 1-9) clusters. The results show that the most stable geometric structures adopt a three-dimensional structure for neutral Au(7)Pd and Au(8)Pd clusters, but for anionic clusters, no three-dimensional lowest-energy structures were obtained. The relative stabilities of neutral and anionic Au(n)Pd clusters were analysed by means of the dependent relationships between the binding energies per atom, the dissociation energies, the second-order difference of energies, the HOMO-LUMO energy gaps and the cluster size n, and a local odd-even alternation phenomenon was found. Natural population analysis indicates the sequential transfer from the Pd atom to the Au(n) frame in Au(1,2,3,5)Pd and Au(2,3)Pd(-) clusters, and from the Au(n) frame to the Pd atom in other clusters. Much to our surprise, irrespective of whether it is the total magnetic moment or the local magnetic moment, the magnetic moment presents an odd-even alternation phenomenon as a function of the cluster size n. The magnetic effects are mainly localized on the various atoms (Au or Pd) for different cluster size n.
部门归属	[ai-jie, mao; xiao-yu, kuang; ya-ru, zhao; yan-fang, li; peng, lu] sichuan univ, inst atom & mol phys, chengdu 610065, peoples r china. [xiao-yu, kuang] acad sinica, int ctr mat phys, shenyang 110016, peoples r china. [gang, chen] sichuan univ, coll phys sci & technol, chengdu 610065, peoples r china. [chi, zhang] sichuan tianyi univ, chengdu 610100, peoples r china.;ai-jie, m (reprint author), sichuan univ, inst atom & mol phys, chengdu 610065, peoples r china;scu_mij@126.com
关键词	Neutral And Anionic Au(n)Pd Clusters Geometrical Configuration Density Function Method Generalized Gradient Approximation Photoelectron-spectroscopy Palladium Clusters Gold Nanoclusters Metal-clusters Exchange Nanoparticles Molecules Chemistry Au-n(-)
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文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/30233
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	M. Ai-Jie,K. Xiao-Yu,C. Gang,et al. Ab initio calculation of the geometric, electronic and magnetic properties of neutral and anionic Au(n)Pd (n=1-9) clusters[J]. Molecular Physics,2011,109(11):1485-1494.
APA	M. Ai-Jie.,K. Xiao-Yu.,C. Gang.,Z. Ya-Ru.,L. Yan-Fang.,...&Z. Chi.(2011).Ab initio calculation of the geometric, electronic and magnetic properties of neutral and anionic Au(n)Pd (n=1-9) clusters.Molecular Physics,109(11),1485-1494.
MLA	M. Ai-Jie,et al."Ab initio calculation of the geometric, electronic and magnetic properties of neutral and anionic Au(n)Pd (n=1-9) clusters".Molecular Physics 109.11(2011):1485-1494.

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