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Theoretical study of silicon-sulfur clusters (SiS2)(n) (n=1-6)
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
2001-07-01
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
关键词[WOS]EFFECTIVE CORE POTENTIALS ; MOLECULAR-ORBITAL METHODS ; GAUSSIAN-TYPE BASIS ; ELECTRONIC-STRUCTURE ; ORGANIC-MOLECULES ; SPECTROSCOPY ; STABILITIES ; ENERGIES ; DIMER
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.
语种英语
WOS记录号WOS:000169959500001
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被引频次:4[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/139028
专题中国科学院大连化学物理研究所
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
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GB/T 7714
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.
APA Wang, SF,Feng, JK,Sun, CC,Liu, P,Gao, Z,&Kong, FA.(2001).Theoretical study of silicon-sulfur clusters (SiS2)(n) (n=1-6).THEORETICAL CHEMISTRY ACCOUNTS,106(3),163-170.
MLA Wang, SF,et al."Theoretical study of silicon-sulfur clusters (SiS2)(n) (n=1-6)".THEORETICAL CHEMISTRY ACCOUNTS 106.3(2001):163-170.
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