Quantum Chemical Investigation of Geometry and Stability of Silicon-Phosphorous Clusters SinPm+(n+m=5)

Chem. J. Chinese Universities ›› 2002, Vol. 23 ›› Issue (2): 263.

• Articles • Previous Articles Next Articles

Quantum Chemical Investigation of Geometry and Stability of Silicon-Phosphorous Clusters Si_nP_m⁺(n+m=5)

WANG Su-Fan^1,2, FENG Ji-Kang¹, SUN Chia-Chung¹, GAO Zhen², KONG Fan-Ao²

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

Received:2000-09-08 Online:2002-02-24 Published:2002-02-24

Abstract

Abstract: On the basis of the relative experiment, the possible geometrical structures and relative stability of silicon-phosphorous clusters Si_nP_m⁺(n+m =5) are explored by means of density functional theory (DFT) quantum chemical calculations(B3LYP/631G^*). The effects of polarization functions and electron correlation are included in these calculations. As a result, the stability regularity of the Si_nP_m⁺ cluster is obtained, that is, when n>m , the most stable structure of the clusters is similar to Si_n⁺, otherwise, it is similar to P_m⁺.

Key words: Silicon-phosphorous binary clusters, Geometry, Electronic structure

CLC Number:

O641

TrendMD:

WANG Su-Fan, FENG Ji-Kang, SUN Chia-Chung, GAO Zhen, KONG Fan-Ao. Quantum Chemical Investigation of Geometry and Stability of Silicon-Phosphorous Clusters Si_nP_m⁺(n+m=5)[J]. Chem. J. Chinese Universities, 2002, 23(2): 263.

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 Investigation of Geometry and Stability of Silicon-Phosphorous Clusters Si_nP_m⁺(n+m=5)

PDF (PC)

Knowledge

Abstract

Cite this article

share this article

References

Related Articles 15

Recommended Articles

Metrics

Comments