First-principle study of AunFe (n=1-7) clusters
Die Dong1,2; Kuang Xiao-Yu1,3; Guo Jian-Jun2; Zheng Ben-Xia2
Corresponding AuthorKuang Xiao-Yu(
AbstractThe geometrical structures, relative stabilities, and magnetic moments of iron-doped gold clusters, AunFe (n = 1-7), have been investigated using density functional method B3LYP and LanL2DZ basis set. Many low-lying isomers of the AunFe clusters are obtained along with their electronic states. The results show that the ground-state AunFe isomers possess a linear structure for n = 1-2 and a planar structure for n = 3-7. The relative stabilities of AunFe clusters for the ground-state structures are analyzed based on the averaged binding energies, fragmentation energies, second-order difference of energies, and HOMO-LUMO energy gaps. It is found that the Au2Fe and Au4Fe clusters are magic clusters with high chemical stability. The magnetic moment calculations for the ground-state AunFe clusters, which are magnetic, indicate that the total magnetic moment of the clusters is mainly localized on the Fe atom and two magic clusters are larger in total magnetic moments than others. (C) 2009 Elsevier B.V. All rights reserved.
KeywordAunFe clusters Geometrical structure Relative stability Magnetic moment Density functional method
Funding OrganizationEducation Department of Sichuan Province ; Xihua University ; National Natural Science Foundation of China
Indexed BySCI
Funding ProjectEducation Department of Sichuan Province[200613042] ; Xihua University[Zg0723304] ; National Natural Science Foundation of China[10774103]
WOS Research AreaChemistry
WOS SubjectChemistry, Physical
WOS IDWOS:000265804300008
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Cited Times:22[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Corresponding AuthorKuang Xiao-Yu
Affiliation1.Sichuan Univ, Inst Atom & Mol Phys, Chengdu 610065, Peoples R China
2.Xihua Univ, Inst Appl Phys, Chengdu 610039, 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. First-principle study of AunFe (n=1-7) clusters[J]. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM,2009,902(1-3):54-58.
APA Die Dong,Kuang Xiao-Yu,Guo Jian-Jun,&Zheng Ben-Xia.(2009).First-principle study of AunFe (n=1-7) clusters.JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM,902(1-3),54-58.
MLA Die Dong,et al."First-principle study of AunFe (n=1-7) clusters".JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 902.1-3(2009):54-58.
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