Electron transfer and localization in endohedral metallofullerenes: Ab initio density functional theory calculations
文献类型：期刊论文
| 作者 | Yang, SY ; Yoon, M ; Hicke, C ; Zhang, ZY ; Wang, E |
| 刊名 | PHYSICAL REVIEW B
 |
| 出版日期 | 2008 |
| 卷号 | 78期号:11 |
| 关键词 | AUGMENTED-WAVE METHOD TOTAL-ENERGY CARBON LA FULLERENES LA-AT-C-82 SC-AT-C-82 LANTHANUM STATES C-82 |
| ISSN号 | 1098-0121 |
| 通讯作者 | Yang, SY: Chinese Acad Sci, Int Ctr Quantum Struct, Beijing 100190, Peoples R China. |
| 中文摘要 | Endohedral metallofullerenes constitute an appealing class of nanoscale building blocks for fabrication of a wide range of materials. One open question of fundamental importance is the precise nature of charge redistribution within the carbon cages (C(n)) upon metal encapsulation. Using ab initio density functional theory, we systematically study the electronic structure of metallofullerenes, focusing on the spatial charge redistribution. For large metallofullerenes (n > 32), the valence electrons of the metal atoms are all transferred to the fullerene states. Surprisingly, the transferred charge is found to be highly localized inside the cage near the metal cations rather than uniformly distributed on the surfaces of the carbon cage as traditionally believed. This counterintuitive charge localization picture is attributed to the strong metal-cage interactions within the systems. These findings may prove to be instrumental in the design of fullerene-based functional nanomaterials. |
| 收录类别 | SCI |
| 资助信息 | U. S. DOE [DEFG0205ER46209]; Division of Materials Sciences and Engineering, Office of Basic Energy Sciences; U.S. NSF [DMR-0606485]; NSF of China; DOE NERSC and ORNL's Center for Computational Sciences. |
| 语种 | 英语 |
| 公开日期 | 2013-09-17 |
| 源URL | [http://ir.iphy.ac.cn/handle/311004/37117]  |
| 专题 | 物理研究所_物理所公开发表论文_物理所公开发表论文_期刊论文 |
| 推荐引用方式 GB/T 7714 | Yang, SY,Yoon, M,Hicke, C,et al. Electron transfer and localization in endohedral metallofullerenes: Ab initio density functional theory calculations[J]. PHYSICAL REVIEW B,2008,78(11). |
| APA | Yang, SY,Yoon, M,Hicke, C,Zhang, ZY,&Wang, E.(2008).Electron transfer and localization in endohedral metallofullerenes: Ab initio density functional theory calculations.PHYSICAL REVIEW B,78(11). |
| MLA | Yang, SY,et al."Electron transfer and localization in endohedral metallofullerenes: Ab initio density functional theory calculations".PHYSICAL REVIEW B 78.11(2008). |
入库方式： OAI收割
来源：物理研究所
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