Energetics and kinetics of Ti clustering on neutral and charged C-60 surfaces
文献类型：期刊论文
| 作者 | Yang, SY ; Yoon, MN ; Wang, E ; Zhang, ZY |
| 刊名 | JOURNAL OF CHEMICAL PHYSICS
 |
| 出版日期 | 2008 |
| 卷号 | 129期号:13 |
| 关键词 | HYDROGEN STORAGE CAPACITY WALLED CARBON NANOTUBES AUGMENTED-WAVE METHOD MINIMUM ENERGY PATHS ELASTIC BAND METHOD SADDLE-POINTS NANOSTRUCTURES IONS |
| ISSN号 | 0021-9606 |
| 通讯作者 | Yang, SY: Univ Tennessee, Dept Phys & Astron, Knoxville, TN 37996 USA. |
| 中文摘要 | Using ab initio spin density functional theory, we investigate the energetics and kinetics of Ti clustering on both neutral and charged C-60 surfaces. We compare the formation energy of sparsely dispersed zero-dimensional (0D), compact single-layered two-dimensional (2D), and clustered three-dimensional (3D) Ti-N configurations as a function of cluster size (N <= 12) and further study the transformation kinetics between them. We find that 0D configuration is always less stable than that of 2D and 3D configurations and 0D to 2D transformation involves in a single Ti diffusion process with kinetic barrier of <= 0.7 eV. On the other hand, there exists a critical cluster size (N-C) of N-C=5, below which 2D layers are preferred to 3D clusters. Hole- or B-doping greatly enhance the Ti-fullerene interaction and lead to stronger dispersion of Ti atoms. Even so, for moderate charge doping (less than seven holes) the critical size of Ti atoms on neutral C-60 surprisingly remains unchanged or only slightly increases to N-C=6 by B-doping. However, we find that the formation of 3D clusters may be hindered by a high kinetic barrier related to the process of single Ti atoms climbing up a single Ti layer. This barrier is similar to 1 eV or even 1.47 eV for B-doped C-60 surfaces which is high enough to stabilize larger 2D structures (N >= N-C) at low temperatures. These findings may prove to be instrumental in stabilizing transition metal coated nanostructures and especially homogeneously Ti-coated fullerenes, which are believed to be a very promising material for hydrogen storage. (C) 2008 American Institute of Physics. |
| 收录类别 | SCI |
| 资助信息 | U.S. DOE [DEFG0205ER46209, DE-AC05-00OR22725]; U.S. NSF [DMR-0606485] |
| 语种 | 英语 |
| 公开日期 | 2013-09-17 |
| 源URL | [http://ir.iphy.ac.cn/handle/311004/37299]  |
| 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, MN,Wang, E,et al. Energetics and kinetics of Ti clustering on neutral and charged C-60 surfaces[J]. JOURNAL OF CHEMICAL PHYSICS,2008,129(13). |
| APA | Yang, SY,Yoon, MN,Wang, E,&Zhang, ZY.(2008).Energetics and kinetics of Ti clustering on neutral and charged C-60 surfaces.JOURNAL OF CHEMICAL PHYSICS,129(13). |
| MLA | Yang, SY,et al."Energetics and kinetics of Ti clustering on neutral and charged C-60 surfaces".JOURNAL OF CHEMICAL PHYSICS 129.13(2008). |
入库方式： OAI收割
来源：物理研究所
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