Quantum Chemical Study of Geometric Structures and Properties for AgnH2S (n=1 similar to 10) Clusters

	Quantum Chemical Study of Geometric Structures and Properties for AgnH2S (n=1 similar to 10) Clusters
	Wen Jun-Qing 1; Xu Wei-Feng 1; Liu Ke-Yang 1; Chen Guo-Xiang 1; Wen Zhen-Yi 2
刊名	CHINESE JOURNAL OF STRUCTURAL CHEMISTRY
	2015-10-01
卷号	34 页码:1487-1495
关键词	density functional theory AgnH2S (n=1 similar to 10) clusters structures stabilities
ISSN号	0254-5861
英文摘要	The stable structures and stabilities of AgnH2S (n = 1 similar to 10) clusters have been calculated using the B3P86-DFT method. The results predicate that the stable geometries of AgnH2S clusters can be got by directly adding the H2S molecule on different sites of Ag-n clusters. Ag-n clusters would like to bond with sulfur atom and the H2S molecules are partial to adsorb at the top site in the clusters. After adsorption, the structures of Ag-n clusters and H2S molecule keep the original structures except Ag-9. The binding energy of AgnH2S is distinctly larger than that of pure Ag-n clusters. The second difference in energy and the HOMO and LUMO gaps of Ag-n and AgnH2S exhibit an obvious odd-even oscillation, which demonstrate that the stabilities of even-numbered silver clusters are relatively more stable than the neighboring odd-numbered silver clusters. Mulliken population analysis shows that charges always transfer from the H2S molecule to Ag-n clusters in all clusters.
资助项目	National Natural Science Foundation of China[11247229] ; National Natural Science Foundation of China[11304246] ; Scientific Research Program Fund by Shaanxi Provincial Education Department[2013JK0629] ; Natural Science Basic Research Plan in Shaanxi Province of China[2014JQ6206] ; Innovation and Entrepreneurship Training Project of Provincial College Students
WOS关键词	SILVER CLUSTERS ; AU ; AG ; STABILITY ; COMPLEXES ; SULFIDE ; H2S ; CU
WOS研究方向	Chemistry ; Crystallography
语种	英语
出版者	CHINESE JOURNAL STRUCTURAL CHEMISTRY
WOS记录号	WOS:000364610700003
资助机构	National Natural Science Foundation of China ; Scientific Research Program Fund by Shaanxi Provincial Education Department ; Natural Science Basic Research Plan in Shaanxi Province of China ; Innovation and Entrepreneurship Training Project of Provincial College Students
内容类型	期刊论文
源URL	[http://119.78.100.186/handle/113462/40968]
专题	中国科学院近代物理研究所
通讯作者	Wen Jun-Qing
作者单位	1.Xian Shiyou Univ, Coll Sci, Xian 710065, Peoples R China 2.NW Univ Xian, Inst Modern Phys, Xian 710069, Peoples R China
推荐引用方式 GB/T 7714	Wen Jun-Qing,Xu Wei-Feng,Liu Ke-Yang,et al. Quantum Chemical Study of Geometric Structures and Properties for AgnH2S (n=1 similar to 10) Clusters[J]. CHINESE JOURNAL OF STRUCTURAL CHEMISTRY,2015,34:1487-1495.
APA	Wen Jun-Qing,Xu Wei-Feng,Liu Ke-Yang,Chen Guo-Xiang,&Wen Zhen-Yi.(2015).Quantum Chemical Study of Geometric Structures and Properties for AgnH2S (n=1 similar to 10) Clusters.CHINESE JOURNAL OF STRUCTURAL CHEMISTRY,34,1487-1495.
MLA	Wen Jun-Qing,et al."Quantum Chemical Study of Geometric Structures and Properties for AgnH2S (n=1 similar to 10) Clusters".CHINESE JOURNAL OF STRUCTURAL CHEMISTRY 34(2015):1487-1495.