| Автор | Eunja Kim |
| Автор | Young Hee Lee |
| Автор | Jae Man Lee |
| Дата выпуска | 1994-11-07 |
| dc.description | We present a novel empirical tight-binding model of the hydrogen-silicon system suitable for realistic molecular-dynamics simulations. The hydrogen-silicon and hydrogen-hydrogen interactions are constructed to reproduce the electronic levels and vibrational frequencies of silane (SiH<sub>4</sub>) and hydrogen molecules, respectively. The potential functions are rescaled with an exponential factor in addition to the simple inverse square law. This smooths the potential change at some appropriate cut-off distances, which is a prerequisite condition in realistic molecular-dynamics simulations. The application of this model to other molecules and surfaces yields excellent agreement with the experimental results, proving the good transferability of our model. |
| Формат | application.pdf |
| Издатель | Institute of Physics Publishing |
| Название | Transferable tight-binding model for hydrogen-silicon interactions |
| Тип | paper |
| DOI | 10.1088/0953-8984/6/45/007 |
| Electronic ISSN | 1361-648X |
| Print ISSN | 0953-8984 |
| Журнал | Journal of Physics: Condensed Matter |
| Том | 6 |
| Первая страница | 9561 |
| Последняя страница | 9570 |
| Аффилиация | Eunja Kim; Dept. of Phys. & Semicond. Phys. Res. Centre, Jeonbuk Nat. Univ., South Korea |
| Аффилиация | Young Hee Lee; Dept. of Phys. & Semicond. Phys. Res. Centre, Jeonbuk Nat. Univ., South Korea |
| Аффилиация | Jae Man Lee; Dept. of Phys. & Semicond. Phys. Res. Centre, Jeonbuk Nat. Univ., South Korea |
| Выпуск | 45 |
