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题名: Ab initio studies of lead-sulfur binary PbnSn-1+ (n=2 similar to 4) clusters
作者: Cui, M;  Feng, JK;  Ge, MF;  Wang, SF;  Sun, JZ;  Liu, JB;  Gao, Z;  Kong, FA
关键词: lead - sulfur binary clusters ;  geometrical structure ;  electronic structure
刊名: ACTA CHIMICA SINICA
发表日期: 1999
卷: 57, 期:10, 页:1062-1067
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 structures of PbnSn-1+(n = 2 similar to 4) clusters have been studied by using density functional theory (B3LYP) method. It shows that the most stable isomers are Pb2S+ (C-2v), Pb3S2 (+) ( C2(v)) and Pb4S3+ (C-3v),The most stable forms of the clusters. Meanwhile, the energies of the lowest unoccupied molecular orbitals (LUMO) are very low, this makes it easy for them to get an electron. II demonstrates that the corresponding neutral clusters exist stably.
关键词[WOS]: EFFECTIVE CORE POTENTIALS ;  MOLECULAR CALCULATIONS ;  IONS ;  PHOTODISSOCIATION ;  PHOTOLYSIS
语种: 英语
WOS记录号: WOS:000083515400003
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/138574
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, Inst Chem, State Key Lab Mol React Dynam, Beijing 100080, Peoples R China

Recommended Citation:
Cui, M,Feng, JK,Ge, MF,et al. Ab initio studies of lead-sulfur binary PbnSn-1+ (n=2 similar to 4) clusters[J]. ACTA CHIMICA SINICA,1999,57(10):1062-1067.
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