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Ab initio study of silver-sulfur binary [Ag center dot(Ag2S)(n)](+) (n=3,4) cluster
Cui, M; Feng, JK; Ge, MF; Wang, SF; Huang, XR; Sun, JZ; Liu, P; Kong, FA
1999
Source PublicationACTA CHIMICA SINICA
ISSN0567-7351
Volume57Issue:7Pages:672-679
AbstractThe structures of [Ag .(Ag2S)(n)] (+) (n = 3,4) cluster were studied by using the methods of ab initio molecular orbital restrict Hartree - Fock (RHF) and density functional theory (DFT). It was found that the clusters with cyclic structure are most stable. The corresponding stable geometries and electronic structures were obtained. These two kinds of clusters can act as the deep trap of free electron of sulfur sensitive center.
KeywordSilver-sulfur Binary Cluster Geometry Structure Electronic Structure
Indexed BySCI
Language英语
WOS IDWOS:000081781700005
PublisherACTA CHIMICA SINICA
Citation statistics
Cited Times:6[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/75428
Collection中国科学院化学研究所
Corresponding AuthorCui, M
Affiliation1.Jilin Univ, Inst Theoret Chem, State Key Lab Theoret & Computat Chem, Changchun 130023, Peoples R China
2.Chinese Acad Sci, Inst Chem, State Key Lab Mol React Dynam Inst Chem, Beijing 100080, Peoples R China
Recommended Citation
GB/T 7714
Cui, M,Feng, JK,Ge, MF,et al. Ab initio study of silver-sulfur binary [Ag center dot(Ag2S)(n)](+) (n=3,4) cluster[J]. ACTA CHIMICA SINICA,1999,57(7):672-679.
APA Cui, M.,Feng, JK.,Ge, MF.,Wang, SF.,Huang, XR.,...&Kong, FA.(1999).Ab initio study of silver-sulfur binary [Ag center dot(Ag2S)(n)](+) (n=3,4) cluster.ACTA CHIMICA SINICA,57(7),672-679.
MLA Cui, M,et al."Ab initio study of silver-sulfur binary [Ag center dot(Ag2S)(n)](+) (n=3,4) cluster".ACTA CHIMICA SINICA 57.7(1999):672-679.
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