Effect of the C-2 Near-neighbor Environment on the Electronic Structures of Metal Carbides
文献类型：期刊论文
| 作者 | Chen Xuean; Zhao Ling; Li Yan; Chen Benming; Fu Heng |
| 刊名 | ACTA PHYSICO-CHIMICA SINICA
 |
| 出版日期 | 1996 |
| 卷号 | 12期号:3页码:245-251 |
| 关键词 | C-2 Near-neighbor Environment Metal Carbide Clusters Electronic Structure Dv-x-alpha |
| ISSN号 | 1000-6818 |
| DOI | 10.3866/PKU.WHXB19960311 |
| 英文摘要 | DV-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. |
| 语种 | 英语 |
| WOS记录号 | WOS:000207599600011 |
| 出版者 | PEKING UNIV PRESS |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/74067]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Chen Xuean |
| 作者单位 | Acad Sinica, Inst Chem, Beijing 100080, Peoples R China |
| 推荐引用方式 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. |
入库方式： OAI收割
来源：化学研究所
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