| C2近邻环境对金属碳化物电子结构的影响 |
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| 引用本文： | 陈学安,赵凌,李言,陈本明,傅亨.C2近邻环境对金属碳化物电子结构的影响[J].物理化学学报,1996,12(3):245-251. |
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| 作者姓名： | 陈学安 赵凌 李言 陈本明 傅亨 |
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| 作者单位： | Institute of Chemistry,Academia Sinica,Beijing 100080 |
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| 摘 要： | 对一系列金属碳化物簇进行了ＤＶ－Ｘａ分子轨道计算,探讨了Ｃ２配位环境对电子结构的影响,计算结果表明,在Ｌａ６Ｃ＾１５＋２簇中,Ｌａ的５ｄ和Ｃ的２ｐ带分开,键基本上是离子性,当Ｌａ原子被Ｎｉ取代形成Ｌａ４Ｎｉ４Ｃ＾１６＋２簇之后,Ｎｉ的３ｄ和Ｃ的２Ｐ带几乎完全重叠,表明了强的Ｎｉ－Ｃ共价作用,此外,在Ｓｃ５Ｎｉ４Ｃ＾１６＋２簇中,除Ｎｉ－Ｃ和Ｃ－Ｃ共价作用外,还存在着强的金属－金属键。
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| 关 键 词： | C2近邻环境 金属碳化物簇 电子结构 DV-Xa |
| 收稿时间： | 1995-07-26 |
| 修稿时间： | 1995-10-10 |
Effect of the C_2 Near-neighbor Environment on the Electronic Structures of Metal Carbides |
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| Chen Xuean, Zhao Ling, Li Yan, Chen Benming ,Fu Heng.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. |
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| Authors: | Chen Xuean Zhao Ling Li Yan Chen Benming Fu Heng |
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| Institution: | Institute of Chemistry,Academia Sinica,Beijing 100080 |
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| Abstract: | DV-Xa molecular orbital calculations have been performed on a series ofmetal carbide clusters to examinc the cffect of the C2 coordination environment on theelectronic structures. It was follnd that thc La 5d and C 2p bands are well-separatedand the bonding is nearly ionic character in La6C15 2 cluster. The covalency becomesmore important if the La atoms in La,C15 2 are replaced by Ni to form the La4Ni4C16 2cluster where the Ni 3d and C 2p bands are almost completely overlapped, indicatinga strong Ni-C covalent interaction. Moreover, in Sc5Ni4C18 2 cluster, besides the Ni-Cand C-C covalent interactions there exist also the strong metal-metal bonds due to thetwo-dimensional Ni-Ni network. |
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| Keywords: | 2 near-neighbor environment' ') C2 near-neighbor environment" target="_blank">">C2 near-neighbor environment Metal carbide clusters Electronic structure a' ') DV-Xa" target="_blank">">DV-Xa |
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