ICCAS OpenIR
Quantum chemical investigation of geometry and stability of silicon-phosphorous clusters SinPm+(n plus m=5)
Wang, SF; Feng, JK; Sun, CC; Gao, Z; Kong, FA
2002-02-01
Source PublicationCHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE
ISSN0251-0790
Volume23Issue:2Pages:263-266
AbstractOn the basis of the relative experiment, the possible geometrical structures and relative stability of silicon-phosphorous clusters SinPm+ (n + m = 5) are explored by means of density functional theory (DFT) quantum chemical calculations (B3LYP/6- 31G) The effects of polarization functions and electron correlation are included in these calculations. As a result, the stability regularity of the SinPm+ 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(+).
KeywordSilicon-phosphorous Binary Clusters Geometry Electronic Structure
Indexed BySCI
Language英语
WOS IDWOS:000174163300025
PublisherHIGHER EDUCATION PRESS
Citation statistics
Cited Times:5[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/78828
Collection中国科学院化学研究所
Corresponding AuthorFeng, JK
Affiliation1.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
Recommended Citation
GB/T 7714
Wang, SF,Feng, JK,Sun, CC,et al. Quantum chemical investigation of geometry and stability of silicon-phosphorous clusters SinPm+(n plus m=5)[J]. CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE,2002,23(2):263-266.
APA Wang, SF,Feng, JK,Sun, CC,Gao, Z,&Kong, FA.(2002).Quantum chemical investigation of geometry and stability of silicon-phosphorous clusters SinPm+(n plus m=5).CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE,23(2),263-266.
MLA Wang, SF,et al."Quantum chemical investigation of geometry and stability of silicon-phosphorous clusters SinPm+(n plus m=5)".CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE 23.2(2002):263-266.
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