| Автор | H X Young |
| Автор | Y Yu |
| Автор | L F Xu |
| Автор | C Z Gu |
| Дата выпуска | 2006-01-01 |
| dc.description | The interaction of molecules (HCl, NH<sub>3</sub> and H<sub>2</sub>O) and the hydrogenterminated diamond (001) surface is studied with ab inito simulation. Both the energy and the geometry indicate that the surface H atoms are more favourable to pull the H atoms of these polar molecules. The calculated charge redistribution reveals that a weak covalent interaction formed between H atom of adsorbate molecules and the H atom of the diamond surface. |
| Формат | application.pdf |
| Издатель | Institute of Physics Publishing |
| Копирайт | © 2006 IOP Publishing Ltd |
| Название | Ab initio study of molecular adsorption on hydrogenated diamond (001) surfaces |
| Тип | paper |
| DOI | 10.1088/1742-6596/29/1/027 |
| Electronic ISSN | 1742-6596 |
| Print ISSN | 1742-6588 |
| Журнал | Journal of Physics: Conference Series |
| Том | 29 |
| Первая страница | 145 |
| Последняя страница | 149 |
| Выпуск | 1 |
