Density functional theory study of AunMn(n=1-8) clusters
Die Dong1,2; Kuang Xiao-Yu2,3; Guo Jian-Jun1; Zheng Ben-Xia1
Corresponding AuthorDie Dong(
AbstractEquilibrium geometries, relative stabilities, and magnetic properties of small AunMn (n=1-8) clusters have been investigated using density functional theory at the PW91P86 level. It is found that Mn atoms in the ground state AunMn isomers tend to occupy the most highly coordinated position and the lowest energy structure of AunMn clusters with even n is similar to that of pure Aun+1 clusters, except for n=2. The substitution of Au atom in Aun+1 cluster by a Mn atom improves the stability of the host clusters. Maximum peaks are observed for AunMn clusters at n=2, 4 on the size dependence of second-order energy differences and fragmentation energies, implying that the two clusters possess relatively higher stability. The HOMO-LUMO energy gaps of the ground state AunMn clusters show a pronounced odd-even oscillation with the number of Au atoms, and the energy gap of Au2Mn cluster is the biggest among all the clusters. The magnetism calculations indicate that the total magnetic moment of Au Mn cluster, which has a very large magnetic moment in comparison to the pure Aun+1 cluster, is mainly localized on Mn atom. (C) 2010 Elsevier Ltd. All rights reserved.
KeywordNanostructures Ab initio calculations Magnetic properties
Funding OrganizationXihua University ; Education Department of Sichuan Province
Indexed BySCI
Funding ProjectXihua University[Zg0723304] ; Education Department of Sichuan Province[2006B042]
WOS Research AreaChemistry ; Physics
WOS SubjectChemistry, Multidisciplinary ; Physics, Condensed Matter
WOS IDWOS:000277548000010
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Cited Times:27[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Corresponding AuthorDie Dong
Affiliation1.Xihua Univ, Sch Phys & Chem, Chengdu 610039, Peoples R China
2.Sichuan Univ, Inst Atom & Mol Phys, Chengdu 610065, Peoples R China
3.Acad Sinica, Int Ctr Mat Phys, Shenyang 110016, Peoples R China
Recommended Citation
GB/T 7714
Die Dong,Kuang Xiao-Yu,Guo Jian-Jun,et al. Density functional theory study of AunMn(n=1-8) clusters[J]. JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS,2010,71(5):770-775.
APA Die Dong,Kuang Xiao-Yu,Guo Jian-Jun,&Zheng Ben-Xia.(2010).Density functional theory study of AunMn(n=1-8) clusters.JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS,71(5),770-775.
MLA Die Dong,et al."Density functional theory study of AunMn(n=1-8) clusters".JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS 71.5(2010):770-775.
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