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题名: Ab initio study of silver sulfur binary [Ag center dot (Ag2S)(n)](+)(n=1,2) clusters
作者: Cui, M;  Feng, JK;  Ge, MF;  Wang, SF;  Sun, CC
关键词: silver sulfur binary cluster ;  geometry structure ;  electronic structure
刊名: CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE
发表日期: 1999-03-01
卷: 20, 期:3, 页:436-439
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Multidisciplinary
研究领域[WOS]: Chemistry
英文摘要: The possible geometrical structures of [Ag .(Ag2S)(n)](+)(n=1,2) cluster were optimized by using the methods of ab initio Molecular Orbital Restrict Hatree-Fock(RHF) and Density Function Theory(DFT). The corresponding stable geometries and electronic structures were obtained. That the two clusters can act as the deep trap of free electron of sulfur sensitive center was also explained.
关键词[WOS]: EFFECTIVE CORE POTENTIALS ;  MOLECULAR CALCULATIONS ;  IONS ;  PHOTOLYSIS
语种: 英语
WOS记录号: WOS:000081285900027
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/138571
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Jilin Univ, Inst Theoret Chem, State Key Lab Theoret & Computat Chem, Changchun 130023, Peoples R China
2.Chinese Acad Sci, State Key Lab Mol React Dynam, Inst Chem, Beijing 100080, Peoples R China

Recommended Citation:
Cui, M,Feng, JK,Ge, MF,et al. Ab initio study of silver sulfur binary [Ag center dot (Ag2S)(n)](+)(n=1,2) clusters[J]. CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE,1999,20(3):436-439.
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