| Magic Number Behaviour and Structures of Silicon Dioxide-Based Clusters |
| |
| 引用本文： | 邵和助 李郁芬 庄军. Magic Number Behaviour and Structures of Silicon Dioxide-Based Clusters[J]. 中国物理快报, 2006, 23(2): 428-431 |
| |
| 作者姓名： | 邵和助 李郁芬 庄军 |
| |
| 作者单位： | Department of Optical Science and Engineering, State Key Joint Laboratory for Materials Modification by Laser, Ion and Electron Beams, Fudan University, Shanghai 200433 |
| |
| 基金项目： | Supported by the National Natural Science Foundation of China under Grant No 100040002, and the Technology Development Foundation of Shanghai under Grant No 02QA14007. |
| |
| 摘 要： | The lowest energy structures of （SiO2）nO2 duster skeletons with size from n = 2 to 12 is investigated theoretically by genetic algorithm. The calculations based on the Tsuneyuki-Tsukada Aoki Matsui （TTAM） and Flikkema- Bromley （FB） potentials give the same result： n = 4 and n = 8 are the magic numbers in the virtual （SiO2）nO2 cluster sequence. This conclusion is in agreement with the experimental observation on the [（SiO2）nO2H3]- cluster sequence. The comparison of the present results with those from the density-functional-theory calculations on （SiO2）nO2H4 shows that addition of II atoms to the O terminals of （SiO2）nO2 clusters to form the complex （SiO2）nO2H4 clusters has only minor influence on the relative energies and the structures of different isomers. This means that the magic behaviour of the dusters [（SiO2）nO2H3]^- （n=4,8） observed in our previous experiment is originated from the stability of the cluster skeletons （SiO2）nO2 （n = 4, 8） .
|
| 关 键 词： | 二氧化硅基聚蔟 低能量结构 遗传算法 纳米级 硅材料 |
| 收稿时间： | 2005-09-16 |
| 修稿时间： | 2005-09-16 |
Magic Number Behaviour and Structures of Silicon Dioxide-Based Clusters |
| |
| SHAO He-Zhu, LI Yu-Fen, ZHUANG Jun. Magic Number Behaviour and Structures of Silicon Dioxide-Based Clusters[J]. Chinese Physics Letters, 2006, 23(2): 428-431 |
| |
| Authors: | SHAO He-Zhu LI Yu-Fen ZHUANG Jun |
| |
| Abstract: | |
| |
| Keywords: | |
| 本文献已被 维普 等数据库收录！ |
