| Bonding in [CuNRR '](4) type clusters | |
| Wang, BW ; Xu, GX ; Chen, ZD | |
| 刊名 | 中国科学b辑 化学英文版
 |
| 2004 | |
| 关键词 | inorganic fullerene-like molecule chemical bonding covalence copper CORRELATION-ENERGY DENSITY APPROXIMATION |
| DOI | 10.1360/03yb0177 |
| 英文摘要 | Many polynuclear Cu(l) compounds have been synthesized, but the problem whether there is direct or no direct Cu-Cu bonding in these compounds is not clear. The electronic structure of [CuNRR'](4) type clusters was investigated by using density functional methods. The results of geometrical optimization are in good agreement with experiment, and the localization of MO's shows that there are four Cu-Cu sigma bonds to form the square Cu-2 ring in addition to the four bridging Cu-N-Cu bonds. A concept of the covalence of molecular fragments is proposed to describe the bonding in these clusters.; Chemistry, Multidisciplinary; SCI(E); EI; 2; ARTICLE; 3; 179-183; 47 |
| 语种 | 英语 |
| 内容类型 | 期刊论文 |
| 源URL | [http://ir.pku.edu.cn/handle/20.500.11897/400262]  |
| 专题 | 化学与分子工程学院 |
| 推荐引用方式 GB/T 7714 | Wang, BW,Xu, GX,Chen, ZD. Bonding in [CuNRR '](4) type clusters[J]. 中国科学b辑 化学英文版,2004. |
| APA | Wang, BW,Xu, GX,&Chen, ZD.(2004).Bonding in [CuNRR '](4) type clusters.中国科学b辑 化学英文版. |
| MLA | Wang, BW,et al."Bonding in [CuNRR '](4) type clusters".中国科学b辑 化学英文版 (2004). |
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