Quantum Chemical Study of Silicon-sulfur Clusters(SiS2)n+(n=1-3)

Chem. J. Chinese Universities ›› 2000, Vol. 21 ›› Issue (2): 255.

• Articles • Previous Articles Next Articles

Quantum Chemical Study of Silicon-sulfur Clusters(SiS₂)_n⁺(n=1-3)

WANG Su-Fan¹, FENG Ji-Kang¹, CUI Meng¹, SUN Chia-Chong², LIU Peng²

1. State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, China;
2. State Key Laboratoryof Molecular Reaction Dynamic, Instituteof Chemistry, Chinese Academy of Sciences, Beijing 100080, China

Received:1999-01-18 Online:2000-02-24 Published:2000-02-24

Abstract

Abstract: The possible geometrical structures and relative stability of silicon-sulfur clusters(SiS₂)_n⁺(n=1-3) are explored by means of density functional theory(DFT) quantum chemical calculations. The effects of polarization functions and electron correlation are included in these calculations. The electronic structure and vibrational spectrum of the most stable geometrical structure of (SiS₂)_n⁺are analyzed by the same method. As the result, the regularity of the (SiS₂)_n⁺cluster growing is obtained, and the calculation can be used to predict the mechanism of the (SiS₂)_n⁺cluster forming.

Key words: Silicon-sulfur clusters, Geometry, Electronic structure, Vibrational spectrum

CLC Number:

O64.12

TrendMD:

WANG Su-Fan, FENG Ji-Kang, CUI Meng, SUN Chia-Chong, LIU Peng, GAO Zhen, KONG Fan-Ao. Quantum Chemical Study of Silicon-sulfur Clusters(SiS₂)_n⁺(n=1-3)[J]. Chem. J. Chinese Universities, 2000, 21(2): 255.

References

Related Articles 15

[1]	XIA Tian, WAN Jiawei, YU Ranbo. Progress of the Structure-property Correlation of Heteroatomic Coordination Structured Carbon-based Single-atom Electrocatalysts [J]. Chem. J. Chinese Universities, 2022, 43(5): 20220162.
[2]	WANG Zumin, MENG Cheng, YU Ranbo. Doping Regulation in Transition Metal Phosphides for Hydrogen Evolution Catalysts [J]. Chem. J. Chinese Universities, 2022, 43(11): 20220544.
[3]	ZHUO Zengqing, PAN Feng. Progress of Key Electronic States in Lithium Ion Battery Materials Probed Through Soft X-ray Spectroscopy [J]. Chem. J. Chinese Universities, 2021, 42(8): 2332.
[4]	SHI Haihan,WU Xiangping,PENG Xinzhe,YU Guojing,DONG Chaoyang,JI Yaoyao,YANG Siwen,CHEN Junlin,WANG Jin,RAN Xueqin,YANG Lei,XIE Linghai,HUANG Wei. An Effective Method of Reducing the Internal Reorganization Energy Based on Windmill-like Grid Composed of Four Carbazoles^† [J]. Chem. J. Chinese Universities, 2020, 41(7): 1670.
[5]	SUN Guodong,WANG Xue,JIANG Guoliang,XU Zhiyong,LIU Hongmei. Effects of Gas Adsorption on Two Dimensional Metal-hexaiminobenzene Frameworks^† [J]. Chem. J. Chinese Universities, 2019, 40(5): 995.
[6]	ZHOU Hegen,JIN Hua,GUO Huirui,LIN Jing,ZHANG Yongfan. Electronic Structures and Optical Properties of Cu-based Semiconductors with Chalcopyrite-type Structure^† [J]. Chem. J. Chinese Universities, 2019, 40(3): 518.
[7]	ZHANG Zhaoyan,CHEN Hongshan. Theoretical Studies on the Zintl Crystals Assembled by Al₆ONa₂ Clusters ^† [J]. Chem. J. Chinese Universities, 2019, 40(11): 2354.
[8]	TIAN Linfei, ZHANG Chunhua, QU Ning, BI Yanting, ZHANG Hongxing, PAN Qingjiang. Theoretical Studies of Structural Design and Stability of Double-layered Sandwich-like Tetrapyrrolic Uranium Complexes^† [J]. Chem. J. Chinese Universities, 2018, 39(4): 749.
[9]	LI Tan, ZHANG Xiaochao, WANG Kai, LI Rui, FAN Caimei. First-principle Calculations on Electronic Structures and Optical Properties of α, β, γ, δ, ε, η-Bi₂ $O 3 †$ [J]. Chem. J. Chinese Universities, 2016, 37(5): 920.
[10]	CANG Yuping, CHEN Dong, YANG Fan, YANG Huiming. Theoretical Studies on Tetragonal, Monoclinic and Orthorhombic Distortions of Germanium Nitride Polymorphs^† [J]. Chem. J. Chinese Universities, 2016, 37(4): 674.
[11]	ZHOU Bing, LIU Chuanlin, YANG Jiping, CHEN Gong, HUANG Pengcheng. Electronic Structure and Molecular Packing of Regiosymmetric Oligo(3-methylthiophenes)^† [J]. Chem. J. Chinese Universities, 2014, 35(12): 2593.
[12]	WANG Yan, ZHANG Xiaochao, ZHAO Lijun, ZHAO Xiaoxia, SHI Baoping, FAN Caimei. First Principles Calculations on Electronic Structures and Optical Absorption Properties of Non-metal Doped BiOCl^† [J]. Chem. J. Chinese Universities, 2014, 35(12): 2624.
[13]	QIU Yi-Xiang, WANG Shu-Guang. Theoretical Investigations of Phosphine-stabilization on Gold Cluster ³⁺(R=Me, OMe, H, F, Cl, CN) [J]. Chem. J. Chinese Universities, 2012, 33(11): 2549.
[14]	MENG Su-Ci, YIN Xiu-Lian, MA Jing, XIE Ji-Min. Theoretical Studies on Solvent Effects and Intermolecular Interactions of Organic π-Conjugated Ligand in Solutions [J]. Chem. J. Chinese Universities, 2012, 33(11): 2492.
[15]	HONG Bo, JIN Dong-Ri, LI Yun, MA Ya-Juan, LU Min, LI Xia, ZHANG Hao-Hao, SUN Yu. Theoretical Investigation of Structure and Properties of Ge@C₈₂ [J]. Chem. J. Chinese Universities, 2012, 33(06): 1259.

Quantum Chemical Study of Silicon-sulfur Clusters(SiS₂)_n⁺(n=1-3)

PDF (PC)

Knowledge

Abstract

Cite this article

share this article

References

Related Articles 15

Recommended Articles

Metrics

Comments