Geometry and Stability of Cobalt-Sulfide Clusters ConS+n-i(n=2,3)

Chem. J. Chinese Universities ›› 1999, Vol. 20 ›› Issue (12): 1931.

• Articles • Previous Articles Next Articles

Geometry and Stability of Cobalt-Sulfide Clusters Co_nS⁺_n-i(n=2,3)

WANG Su-Fan¹, FENG JI Kang¹, CUI Meng¹, SUN Chai-Chung¹, GAO Zhen², KONG Fan-Ao²

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

Received:1999-04-23 Online:1999-12-24 Published:1999-12-24

Abstract

Abstract: The possible geometrical structures of C_o2S⁺, Co₃S₂⁺clusters were optimized using the methods of ab initio Molecular Orbital Unrestricted or Restricted Hartree-Fock (UHF, RHF) and Density Function Theory (DFT). The corresponding most stable geometrical structure for Co₂S⁺and Co₃S₂⁺are found to be Cs symmetry respectively. The electronic structures and vibrational spectrum of the most stable geometrical structures of Co₂S⁺, Co₃S₂⁺are analyzed by the same method. As the result, the calculation can be used for explaining the mechanism of bond forming for the Cobalt-Sulfur cluster.

Key words: Cobalt-Sulfide cluster, Geometrical structure, Electronic structure

CLC Number:

O641.12

TrendMD:

WANG Su-Fan, FENG JI Kang, CUI Meng, SUN Chai-Chung, GAO Zhen, KONG Fan-Ao . Geometry and Stability of Cobalt-Sulfide Clusters Co_nS⁺_n-i(n=2,3)[J]. Chem. J. Chinese Universities, 1999, 20(12): 1931.

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]	ZHANG Yu, WANG Chong, ZHANG Shuai, LI Genquan. Density Functional Theory Study of the Structural and Spectrum Properties for PdSi_n(n=1—15) Clusters^† [J]. Chem. J. Chinese Universities, 2016, 37(12): 2260.
[12]	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.
[13]	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.
[14]	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.
[15]	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.

Geometry and Stability of Cobalt-Sulfide Clusters Co_nS⁺_n-i(n=2,3)

PDF (PC)

Knowledge

Abstract

Cite this article

share this article

References

Related Articles 15

Recommended Articles

Metrics

Comments