| Автор | In-Ho Lee |
| Автор | K J Chang |
| Автор | Young Hee Lee |
| Дата выпуска | 1994-01-17 |
| dc.description | We present the results of tight-binding molecular dynamics calculations for studying the equilibrium structures and the bonding properties of Si<sub>n</sub> clusters for n up to 18. To prevent unphysically large charge transfer between different atoms in clusters, we employ the atomic charge neutrality constraint that each atom has approximately four valence electrons. With a limited number of parameters in the tight-binding scheme, the structures of minimum energy are well reproduced, as compared with results from previous ab initio quantum mechanical calculations. We find the abundant cluster sizes n=4, 7 and 10, which are in good agreement with other theoretical and experimental results. For n>or=7, surface-like compact structures with a pentagon or a hexagon base are found to be energetically favourable, resulting in the metallic nature of the cluster bonding, while a core-based structure appears first for Si<sub>15</sub>. |
| Формат | application.pdf |
| Издатель | Institute of Physics Publishing |
| Название | A tight-binding molecular dynamics study of the equilibrium structures of small Si clusters |
| Тип | paper |
| DOI | 10.1088/0953-8984/6/3/014 |
| Electronic ISSN | 1361-648X |
| Print ISSN | 0953-8984 |
| Журнал | Journal of Physics: Condensed Matter |
| Том | 6 |
| Первая страница | 741 |
| Последняя страница | 750 |
| Аффилиация | In-Ho Lee; Dept. of Phys., Korea Adv. Inst. of Sci. & Technol., Daejon, South Korea |
| Аффилиация | K J Chang; Dept. of Phys., Korea Adv. Inst. of Sci. & Technol., Daejon, South Korea |
| Аффилиация | Young Hee Lee; Dept. of Phys., Korea Adv. Inst. of Sci. & Technol., Daejon, South Korea |
| Выпуск | 3 |
