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题名: Quantum chemical investigation of geometry and stability of silicon-phosphorous clusters SinPm+(n plus m=5)
作者: Wang, SF;  Feng, JK;  Sun, CC;  Gao, Z;  Kong, FA
关键词: silicon-phosphorous binary clusters ;  geometry ;  electronic structure
刊名: CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE
发表日期: 2002-02-01
卷: 23, 期:2, 页:263-266
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: On the basis of the relative experiment, the possible geometrical structures and relative stability of silicon-phosphorous clusters SinPm+ (n + m = 5) are explored by means of density functional theory (DFT) quantum chemical calculations (B3LYP/6- 31G) The effects of polarization functions and electron correlation are included in these calculations. As a result, the stability regularity of the SinPm+ cluster is obtained, that is, when n>m, the most stable structure of the clusters is similar to Si-n(+), otherwise, it is similar to P-m(+).
关键词[WOS]: EFFECTIVE CORE POTENTIALS ;  MOLECULAR-ORBITAL METHODS ;  GAUSSIAN-TYPE BASIS ;  ORGANIC-MOLECULES ;  SULFUR CLUSTERS ;  PHOTODISSOCIATION
语种: 英语
WOS记录号: WOS:000174163300025
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/139134
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:
Wang, SF,Feng, JK,Sun, CC,et al. Quantum chemical investigation of geometry and stability of silicon-phosphorous clusters SinPm+(n plus m=5)[J]. CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE,2002,23(2):263-266.
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