Determination of Structures, Stabilities, and Electronic Properties for Bimetallic Cesium-Doped Gold Clusters: A Density Functional Theory Study

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	Determination of Structures, Stabilities, and Electronic Properties for Bimetallic Cesium-Doped Gold Clusters: A Density Functional Theory Study
	C. Lu; X. Y. Kuang; Z. W. Lu; A. J. Mao; Y. M. Ma
	2011
发表期刊	Journal of Physical Chemistry A
ISSN	1089-5639
卷号	115 期号:33 页码:9273-9281
摘要	The equilibrium geometric structures, stabilities, and electronic properties of bimetallic Au(n)Cs (n = 1-10) and pure gold Au(n) (n <= 11) clusters have been systematically investigated by using density functional theory with meta-generalized gradient approximation. The optimized geometries show that one Au atom capped on Au(n-1) Cs structures and Cs I atom capped Au(n) structures for different sized Au Cs (n = 1-10) clusters are two dominant growth patterns. Theoretical calculated results indicate that the most stable isomers have three-dimensional structures at n = 4 and 6-10. Averaged atomic binding energies, fragmentation energies, and second-order difference of energies exhibit a pronounced even-odd alternations phenomenon. The same even-odd alternations are found in the highest occupied-lowest unoccupied molecular orbital gaps, vertical ionization potential, vertical electron affinity, and hardnesses. In addition, it is found that the charge in corresponding Au(n)Cs clusters transfers from the Cs atom to the Au(n) host in the range of 0.851-1.036 electrons.
部门归属	[lu cheng; lu zhi-wen] nanyang normal univ, dept phys, nanyang 473061, peoples r china. [lu cheng; ma yan-ming] jilin univ, natl lab superhard mat, changchun 130012, peoples r china. [kuang xiao-yu; mao ai-jie] sichuan univ, inst atom & mol phys, chengdu 610065, peoples r china. [kuang xiao-yu] acad sinice, int ctr mat phys, shenyang 110016, peoples r china.;lu, c (reprint author), nanyang normal univ, dept phys, nanyang 473061, peoples r china;acs_lc@163.com
关键词	Effective Core Potentials Ab-initio Molecular Calculations Silver Clusters Csau Transition Geometries Hydrogen Auride Au
URL	查看原文
WOS记录号	WOS:000294076500022
引用统计	被引频次：47[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/321006/30555
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	C. Lu,X. Y. Kuang,Z. W. Lu,et al. Determination of Structures, Stabilities, and Electronic Properties for Bimetallic Cesium-Doped Gold Clusters: A Density Functional Theory Study[J]. Journal of Physical Chemistry A,2011,115(33):9273-9281.
APA	C. Lu,X. Y. Kuang,Z. W. Lu,A. J. Mao,&Y. M. Ma.(2011).Determination of Structures, Stabilities, and Electronic Properties for Bimetallic Cesium-Doped Gold Clusters: A Density Functional Theory Study.Journal of Physical Chemistry A,115(33),9273-9281.
MLA	C. Lu,et al."Determination of Structures, Stabilities, and Electronic Properties for Bimetallic Cesium-Doped Gold Clusters: A Density Functional Theory Study".Journal of Physical Chemistry A 115.33(2011):9273-9281.