ICCAS OpenIR
Effect of the C-2 Near-neighbor Environment on the Electronic Structures of Metal Carbides
Chen Xuean; Zhao Ling; Li Yan; Chen Benming; Fu Heng
1996
Source PublicationACTA PHYSICO-CHIMICA SINICA
ISSN1000-6818
Volume12Issue:3Pages:245-251
AbstractDV-X-alpha molecular orbital calculations have been performed on a series of metal carbide clusters to examine the effect of the C-2 coordination environment on the electronic structures. It was found that the La 5d and C 2p bands are well-seperated and the bonding is nearly ionic character in La6C215+ cluster. The covalency becomes more important if the La atoms in La6C215+ are replaced by Ni to form the La4Ni4C216+ cluster where the Ni 3d and C 2p bands are almost completely overlapped, indicating a strong Ni-C covalent interaction. Moreover, in Sc5Ni4C218+ cluster, besides the Ni-C and C-C covalent interactions there exist also the strong metal-metal bonds due to the two-dimensional Ni-Ni network.
KeywordC-2 Near-neighbor Environment Metal Carbide Clusters Electronic Structure Dv-x-alpha
DOI10.3866/PKU.WHXB19960311
Indexed BySCI
Language英语
WOS IDWOS:000207599600011
PublisherPEKING UNIV PRESS
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Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/74068
Collection中国科学院化学研究所
Corresponding AuthorChen Xuean
AffiliationAcad Sinica, Inst Chem, Beijing 100080, Peoples R China
Recommended Citation
GB/T 7714
Chen Xuean,Zhao Ling,Li Yan,et al. Effect of the C-2 Near-neighbor Environment on the Electronic Structures of Metal Carbides[J]. ACTA PHYSICO-CHIMICA SINICA,1996,12(3):245-251.
APA Chen Xuean,Zhao Ling,Li Yan,Chen Benming,&Fu Heng.(1996).Effect of the C-2 Near-neighbor Environment on the Electronic Structures of Metal Carbides.ACTA PHYSICO-CHIMICA SINICA,12(3),245-251.
MLA Chen Xuean,et al."Effect of the C-2 Near-neighbor Environment on the Electronic Structures of Metal Carbides".ACTA PHYSICO-CHIMICA SINICA 12.3(1996):245-251.
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