CH3CN on Si(001) : adsorption geometries and electronic structure
Đã lưu trong:
| Tác giả chính: | |
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| Ngày xuất bản: | 2004 |
| Tác giả khác: | , , , |
| Định dạng: | Article |
| Ngôn ngữ: | eng |
| Nguồn: | Repositório Institucional da UnB |
| Download full: | http://repositorio.unb.br/handle/10482/26252 https://dx.doi.org/10.1590/S0103-97332004000400045 |
Tóm tắt: | In this work we employ the state of the art pseudopotential method, within a generalized gradient approximation to the density functional theory, to investigate the adsorption process of acetonitrile on the silicon surface. Our first-principles calculations indicate that CH3CN adsorbs via a [2+2] cycloaddition reaction through the C<FONT FACE=Symbol>º</FONT>N group with an adsorption energy around 35 kcal/mol, close to the 30 kcal/mol estimated by Tao and co-workers. The electronic structure and the surface states calculated for the adsorbed system are also discussed. |