Structural and electronic properties of silver-doped gold clusters AunAgv (2 <= n <= 10; v=0,+/- 1): comparison with pure gold clusters

doi:10.1080/00268976.2011.609147

IMR OpenIR

	Structural and electronic properties of silver-doped gold clusters AunAgv (2 <= n <= 10; v=0,+/- 1): comparison with pure gold clusters
	Lu, Peng 1; Kuang, Xiao-Yu 1,2; Mao, Ai-Jie 1; Wang, Zhen-Hua 1; Zhao, Ya-Ru 1
通讯作者	Kuang, Xiao-Yu(scu_kxy@163.com)
	2011
发表期刊	MOLECULAR PHYSICS
ISSN	0026-8976
卷号	109 期号:16 页码:2057-2068
摘要	The 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.
关键词	silver-doped gold cluster geometric structure electronic property density functional theory relative stability
资助者	Fundamental Research for the Central Universities ; National Natural Science Foundation of China
DOI	10.1080/00268976.2011.609147
收录类别	SCI
语种	英语
资助项目	Fundamental Research for the Central Universities[2009SCU11134] ; National Natural Science Foundation of China[10974138] ; National Natural Science Foundation of China[10774103]
WOS研究方向	Physics
WOS类目	Physics, Atomic, Molecular & Chemical
WOS记录号	WOS:000295460800009
出版者	TAYLOR & FRANCIS LTD
引用统计	被引频次：12[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/105186
专题	中国科学院金属研究所
通讯作者	Kuang, Xiao-Yu
作者单位	1.Sichuan Univ, Inst Atom & Mol Phys, Chengdu 610065, Peoples R China 2.Acad Sinica, Int Ctr Mat Phys, Shenyang 110016, Peoples R China
推荐引用方式 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.