ICCAS OpenIR
Theoretical studies on the structures of Ti3P6+ cluster
Pan, GB; Feng, JK; Ren, AM; Han, CY; Gao, Z
2002-09-01
Source PublicationACTA CHIMICA SINICA
ISSN0567-7351
Volume60Issue:9Pages:1586-1590
AbstractThe possible geometrical structures and relative stability of Ti3P6+ cluster are explored by means of density functional theory (DFT) calculations. The effects of polarization functions and electron correlation are included in these calculations. The results show that the most stable structure of Ti3P6+ belongs to the C-s point group. The properties of Ti3P6+ is in good agreement with the experimental results.
KeywordTi3p6++++ Clusters Geometric Structure Dff
Indexed BySCI
Language英语
WOS IDWOS:000178292400009
PublisherSCIENCE CHINA PRESS
Citation statistics
Cited Times:3[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/78410
Collection中国科学院化学研究所
Corresponding AuthorPan, GB
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
Pan, GB,Feng, JK,Ren, AM,et al. Theoretical studies on the structures of Ti3P6+ cluster[J]. ACTA CHIMICA SINICA,2002,60(9):1586-1590.
APA Pan, GB,Feng, JK,Ren, AM,Han, CY,&Gao, Z.(2002).Theoretical studies on the structures of Ti3P6+ cluster.ACTA CHIMICA SINICA,60(9),1586-1590.
MLA Pan, GB,et al."Theoretical studies on the structures of Ti3P6+ cluster".ACTA CHIMICA SINICA 60.9(2002):1586-1590.
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