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  • 08월 18일 17시 이후 : 초록수정 불가능, 일정확인 및 검색만 가능

제108회 대한화학회 학술발표회, 총회 및 기기전시회 안내 Time-dependent density functional method for studying electron transfer at solid-molecule interfaces

등록일
2011년 8월 1일 14시 26분 39초
접수번호
1115
발표코드
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발표시간
목 14시 : 30분
발표형식
심포지엄
발표분야
물리화학 - New Horizons in Quantum Chemistry
저자 및
공동저자
김우연
KAIST 화학과, Korea
Electron transfer plays a key role in various types of chemical reactions. In particular, interfacial electron transfer between molecules and a solid electrode is attracting great interests for diverse applications such as molecular electronics, dye-sensitized solar cells, fuel cells, etc. Experimental investigation on the process of such electron transfer, however, is not simple, since it occurs on a solid surface under non-equilibrium condition within a few tens to hundreds femtoseconds. In this regard, theoretical methods offering a tool to study ultrafast electron dynamics in a time-dependent manner would be useful as a complement. We note that those methods, however, have certain limitations when they are applied to the interfacial electron transfer, since they rely on a finite size model (such as a slab or atomic clusters) to describe semi-infinite electrodes. Herein, we propose a new approach based on real time time-dependent density functional theory that is able to effectively treat semi-infinite nature of an electrode by incorporating the exact time-propagation of electron wavefunctions at the boundary between molecules and an electrode.

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