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Quantum chemical study of structures and vibrational spectra on silicon-sulfur Clusters(SiS2)(n)(-) (n=1-5)
Wang, SF; Feng, JK; Liu, JJ; Sun, CC; Liu, P; Gao, Z; Kong, FA
关键词Silicon-sulfur Clusters Geometry Electronic Structure Vibrational Spectrum
刊名CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE
2000-08-01
21期:8页:1273-1277
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
关键词[WOS]AB-INITIO ; CLUSTERS ; STABILITIES
英文摘要The initial geometrical structures and relative stability of silicon-sulfur clusters(SiS2)(n)(-) (n=1-5) are explored by means of density functional theory(DFT) quantum chemical calculations. The effects of polarization functions, diffuse functions and electron correlation are included in those calculations. The electronic structures and vibrational spectra of the most stable geometrical structures of (SiS2)(n)(-) are analyzed by the same method. As the result, the regularity of the (SiS2)(n)(-) clusters growing is obtained, and the calculated results can be used to predict the formation mechanism of the (SiS2)(n)(-) clusters.
语种英语
WOS记录号WOS:000088950300029
引用统计
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/138800
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,Liu, JJ,et al. Quantum chemical study of structures and vibrational spectra on silicon-sulfur Clusters(SiS2)(n)(-) (n=1-5)[J]. CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE,2000,21(8):1273-1277.
APA Wang, SF.,Feng, JK.,Liu, JJ.,Sun, CC.,Liu, P.,...&Kong, FA.(2000).Quantum chemical study of structures and vibrational spectra on silicon-sulfur Clusters(SiS2)(n)(-) (n=1-5).CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE,21(8),1273-1277.
MLA Wang, SF,et al."Quantum chemical study of structures and vibrational spectra on silicon-sulfur Clusters(SiS2)(n)(-) (n=1-5)".CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE 21.8(2000):1273-1277.
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