| 학회 | 한국재료학회 |
| 학술대회 | 2005년 봄 (05/26 ~ 05/27, 무주리조트) |
| 권호 | 11권 1호 |
| 발표분야 | 반도체재료 |
| 제목 | 실리콘표면에서 화학흡착에대한 메커니즘 연구 |
| 초록 | Surface chemistry on semiconductor surfaces has gained enormous popularity recently and the interest is still growing. This may be partially due to the tremendous potential of the new functionalities of synthetically modified surfaces. Furthermore, the well-ordered silicon surface, especially Si(100)-2x1, provides a unique environment in which a great deal of existing chemical knowledge can be tested. Multi-reference wavefunctions in combination with QM/MM were used to study the ethylene and 2-butene surface reactions on Si(100) in their lowest energy singlet states. In addition to the diradical pathway, a ㅠ-complex pathway on the ethylene surface was found. A significantly different reaction channel is found in the 2-butene surface reaction on Si(100), in which a methyl hydrogen easily transfers to the surface yielding a new type of surface product other than the expected [2+2] cycloaddition product, with a comparatively small activation barrier. The adsorption mechanisms of organic molecules on the Si(100) surface will be discussed. |
| 저자 | 이희순1, 장현주1, 최철호2 |
| 소속 | 1한국화학(연), 2나노물성 |
| 키워드 | QM/MM; Si(100); ethylene; 1; 3-cyclohexadiene |
