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Structural and electronic properties of silver-doped gold clusters AunAgv (2 <= n <= 10; v=0,+/- 1): comparison with pure gold clusters
Lu, Peng1; Kuang, Xiao-Yu1,2; Mao, Ai-Jie1; Wang, Zhen-Hua1; Zhao, Ya-Ru1
Corresponding AuthorKuang, Xiao-Yu(scu_kxy@163.com)
2011
Source PublicationMOLECULAR PHYSICS
ISSN0026-8976
Volume109Issue:16Pages:2057-2068
AbstractThe structural and electronic properties of silver-doped gold clusters AunAgv (2 <= n <= 10; v = 0, +/- 1) have been systematically investigated using density functional theory. The results show that the ground state optimal structures of the cationic and neutral clusters are found to be planar up to n 3 and 9, respectively. However, for the anionic clusters, no three-dimensional lowest-energy structures are obtained according to DFT calculations. The calculated binding energy and dissociation energy as a function of cluster size exhibit odd-even alternations. The natural population analysis indicates that in AunAgv clusters charges transfer from the Ag atom to the Au frames. The trends for the vertical detachment energies, adiabatic electron affinities, adiabatic ionization potentials, and chemical hardness of AunAgv clusters, as the cluster size increases, are studied in detail and compared with the available experimental data.
Keywordsilver-doped gold cluster geometric structure electronic property density functional theory relative stability
Funding OrganizationFundamental Research for the Central Universities ; National Natural Science Foundation of China
DOI10.1080/00268976.2011.609147
Indexed BySCI
Language英语
Funding ProjectFundamental Research for the Central Universities[2009SCU11134] ; National Natural Science Foundation of China[10974138] ; National Natural Science Foundation of China[10774103]
WOS Research AreaPhysics
WOS SubjectPhysics, Atomic, Molecular & Chemical
WOS IDWOS:000295460800009
PublisherTAYLOR & FRANCIS LTD
Citation statistics
Cited Times:11[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/105186
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
Lu, Peng,Kuang, Xiao-Yu,Mao, Ai-Jie,et al. Structural and electronic properties of silver-doped gold clusters AunAgv (2 <= n <= 10; v=0,+/- 1): comparison with pure gold clusters[J]. MOLECULAR PHYSICS,2011,109(16):2057-2068.
APA Lu, Peng,Kuang, Xiao-Yu,Mao, Ai-Jie,Wang, Zhen-Hua,&Zhao, Ya-Ru.(2011).Structural and electronic properties of silver-doped gold clusters AunAgv (2 <= n <= 10; v=0,+/- 1): comparison with pure gold clusters.MOLECULAR PHYSICS,109(16),2057-2068.
MLA Lu, Peng,et al."Structural and electronic properties of silver-doped gold clusters AunAgv (2 <= n <= 10; v=0,+/- 1): comparison with pure gold clusters".MOLECULAR PHYSICS 109.16(2011):2057-2068.
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