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题名: Theoretical study of silicon-sulfur clusters (SiS2)(n) (n=1-6)
作者: Wang, SF;  Feng, JK;  Sun, CC;  Liu, P;  Gao, Z;  Kong, FA
关键词: silicon-sulfur clusters ;  geometry ;  electronic structure ;  vibrational spectra
刊名: THEORETICAL CHEMISTRY ACCOUNTS
发表日期: 2001-07-01
卷: 106, 期:3, 页:163-170
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical
研究领域[WOS]: Chemistry
英文摘要: The possible geometrical structures and relative stability of (SiS2)(n) (n = 1-6) silicon-sulfur clusters are explored by means of density functional theory quantum chemical calculations. The effects of polarization functions and electron correlation are included in these calculations. The electronic structures and vibrational spectra of the most stable geometrical structures of (SiS2)(n) are analyzed by the same method. As a result, the regularity of the (SiS2)(n), cluster growth is obtained, and the calculation may used for predicting the formation mechanism of the (SiS2)(n) cluster.
关键词[WOS]: EFFECTIVE CORE POTENTIALS ;  MOLECULAR-ORBITAL METHODS ;  GAUSSIAN-TYPE BASIS ;  ELECTRONIC-STRUCTURE ;  ORGANIC-MOLECULES ;  SPECTROSCOPY ;  STABILITIES ;  ENERGIES ;  DIMER
语种: 英语
WOS记录号: WOS:000169959500001
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/139028
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. Theoretical study of silicon-sulfur clusters (SiS2)(n) (n=1-6)[J]. THEORETICAL CHEMISTRY ACCOUNTS,2001,106(3):163-170.
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