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Citation: Chen Xue-An, Zhao Ling, Li Yan, Chen Ben-Ming, Fu Heng. Effect of the C₂ Near-neighbor Environment on the Electronic Structures of Metal Carbides[J]. Acta Physico-Chimica Sinica, ;1996, 12(03): 245-251. doi: 10.3866/PKU.WHXB19960311 shu

Effect of the C₂ Near-neighbor Environment on the Electronic Structures of Metal Carbides

1.
Institute of Chemistry,Academia Sinica,Beijing 100080

Received Date: 26 July 1995
Available Online: 15 March 1996

DV-Xa molecular orbital calculations have been performed on a series of metal carbide clusters to examine the effect of the C2 coordination environment on the electronic structures. It was found that the La 5d and C 2p bands are well-separated and the bonding is nearly ionic character in La6C215+ cluster. The covalency becomes more important if the La atoms in La6C15+2 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.
- C₂ near-neighbor environment,
- Metal carbide clusters,
- Electronic structure,
- DV-X_a
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Effect of the C2 Near-neighbor Environment on the Electronic Structures of Metal Carbides

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Effect of the C₂ Near-neighbor Environment on the Electronic Structures of Metal Carbides