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Theoretical studies on the structure of the endohedral CoGe10- cluster anion
Li, GL; Zhang, X; Tang, ZC; Gao, Z
2002-06-20
Source PublicationCHEMICAL PHYSICS LETTERS
ISSN0009-2614
Volume359Issue:3-4Pages:203-212
AbstractTheoretical studies have been carried out on the structure of the endohedral CoGe10- cluster anion using ab initio (HF) and density functional theory (DFT-B3LYP) methods in conjunction with effective core potential basis sets (LanL2DZ and LanL2DZ*). For the important structures, all-electron basis sets plus polarization and diffuse functions (6-31+G*) are also used. At the levels of calculations employed, the bicapped tetragonal antiprism structure with D-4d symmetry is found to be most stable. Compared with the small fragments [Co + Ge-10(-)(D(4)d)], this structure is 97.7 kcal/mol more stable at the B3LYP/LanL2DZ level. Other low-energy structures have also been optimized on the potential energy surface of the endohedral CoGe10- cluster anion. (C) 2002 Published by Elsevier Science B.V.
Indexed BySCI
Language英语
WOS IDWOS:000176628900005
PublisherELSEVIER SCIENCE BV
Citation statistics
Cited Times:13[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/79158
Collection中国科学院化学研究所
Corresponding AuthorGao, Z
AffiliationChinese Acad Sci, Ctr Mol Sci, Inst Chem, State Key Lab Mol React Dynam, Beijing 100080, Peoples R China
Recommended Citation
GB/T 7714
Li, GL,Zhang, X,Tang, ZC,et al. Theoretical studies on the structure of the endohedral CoGe10- cluster anion[J]. CHEMICAL PHYSICS LETTERS,2002,359(3-4):203-212.
APA Li, GL,Zhang, X,Tang, ZC,&Gao, Z.(2002).Theoretical studies on the structure of the endohedral CoGe10- cluster anion.CHEMICAL PHYSICS LETTERS,359(3-4),203-212.
MLA Li, GL,et al."Theoretical studies on the structure of the endohedral CoGe10- cluster anion".CHEMICAL PHYSICS LETTERS 359.3-4(2002):203-212.
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