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Surface Adsorption Reaction by H2S on Chlorinated Si(100)-2x1 Surface

등록일
2005년 8월 11일 10시 40분 23초
접수번호
0732
발표코드
22P89포 이곳을 클릭하시면 발표코드에 대한 설명을 보실 수 있습니다.
발표시간
토 <발표Ⅳ>
발표형식
포스터
발표분야
물리화학
저자 및
공동저자
고쉬마닉, 최철호
경북대 화학과,
The potential energy surface of one, two and three hydrogen sulfide molecule sequential adsorptions on the symmetrically chlorinated Si(100)-2x1 surface were theoretically explored with SIMMOM: MP2/6-31G(d). From this study a comparable figure drown with the previous study of water molecule on chlorinated Si(100)-2x1 surface. In this case reaction barriers go upward with the number of hydrogen sulfide molecule added on the surface. According to our reaction mechanism studies, the lone pair electrons of incoming hydrogen sulfide molecule nucleophilically attack the surface Si atom to which the Cl bonded yielding a SN2 type transition state. At the same time, the Cl abstracts the H atom of incoming hydrogen sulfide molecule forming a unique four-membered ring conformation. It differs from the previous study on water molecule, where second water molecule adsorption required lower energy than that of first molecular adsorption. But in every case reaction barrier is much higher than that in the previous case, which are 9.4, 22.0 and 16.8 Kcal/mol higher for first, second and third molecule respectively.

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