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Equilibrium Geometries, Stabilities, and Electronic Properties of the Bimetallic Ag-2-doped Si-n (n=1-11) Clusters: A Density-Functional Investigation
Zhao, Ya-Ru1; Kuang, Xiao-Yu1,2; Wang, Su-Juan1; Li, Yan-Fang1; Lu, Peng1
Corresponding AuthorKuang, Xiao-Yu(scu_kxy@163.com)
2011-05-01
Source PublicationZEITSCHRIFT FUR NATURFORSCHUNG SECTION A-A JOURNAL OF PHYSICAL SCIENCES
ISSN0932-0784
Volume66Issue:5Pages:353-362
AbstractAn ab initio method based on the density functional theory has been employed to investigate the behaviours of the bimetallic Ag-2-doped silicon clusters at a size of n = 1-11. The possible geometrical configurations, growth-pattern behaviours, stabilities, energy gaps, and electronic properties are presented and discussed. The optimized geometries reveal that the silicon atom surface-capped and silver atom substituted 3D structures are dominant growth patterns. The calculated averaged binding energy, fragmentation energy, and the second-order difference of energy manifest that the most stable structures of Ag2Sin (n = 1-11) clusters are Ag2Si2 and Ag2Si5 isomers, which is in qualitative agreement with the AgSin clusters. In addition, the gap between highest occupied and lowest unoccupied molecular orbital (HOMO-LUMO) exhibits that the Ag2Si3 and Ag2Si5 isomers have dramatically enhanced chemical stability. Natural population analysis shows that the charge-transfer phenomena are coincidence with the AgSin clusters but different from Mo2Sin systems. Furthermore, the dipole moments of stable Ag2Sin (n = 1-11) display a pronounced odd-even oscillation with the number of silicon atoms.
KeywordAg-Si Cluster Geometric Configuration Density Function Method
Funding OrganizationEducation Ministry of China ; National Natural Science Foundation of China
Indexed BySCI
Language英语
Funding ProjectEducation Ministry of China[20050610011] ; National Natural Science Foundation of China[10974138]
WOS Research AreaChemistry ; Physics
WOS SubjectChemistry, Physical ; Physics, Multidisciplinary
WOS IDWOS:000293309000012
PublisherVERLAG Z NATURFORSCH
Citation statistics
Cited Times:4[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/107177
Collection中国科学院金属研究所
Corresponding AuthorKuang, Xiao-Yu
Affiliation1.Sichuan Univ, Inst Atom & Mol Phys, Chengdu 610065, Peoples R China
2.Acad Sinica, Int Ctr Mat Phys, Shenyang 110016, Peoples R China
Recommended Citation
GB/T 7714
Zhao, Ya-Ru,Kuang, Xiao-Yu,Wang, Su-Juan,et al. Equilibrium Geometries, Stabilities, and Electronic Properties of the Bimetallic Ag-2-doped Si-n (n=1-11) Clusters: A Density-Functional Investigation[J]. ZEITSCHRIFT FUR NATURFORSCHUNG SECTION A-A JOURNAL OF PHYSICAL SCIENCES,2011,66(5):353-362.
APA Zhao, Ya-Ru,Kuang, Xiao-Yu,Wang, Su-Juan,Li, Yan-Fang,&Lu, Peng.(2011).Equilibrium Geometries, Stabilities, and Electronic Properties of the Bimetallic Ag-2-doped Si-n (n=1-11) Clusters: A Density-Functional Investigation.ZEITSCHRIFT FUR NATURFORSCHUNG SECTION A-A JOURNAL OF PHYSICAL SCIENCES,66(5),353-362.
MLA Zhao, Ya-Ru,et al."Equilibrium Geometries, Stabilities, and Electronic Properties of the Bimetallic Ag-2-doped Si-n (n=1-11) Clusters: A Density-Functional Investigation".ZEITSCHRIFT FUR NATURFORSCHUNG SECTION A-A JOURNAL OF PHYSICAL SCIENCES 66.5(2011):353-362.
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