Time-dependent density functional method for studying electron transfer at solid-molecule interfaces
소속 :
연사 : Woo Youn Kim(KAIST)
일시 : 2012-10-23 15:00 ~
장소 : 503동 327호
일 시 : 2012년 10월 23일, 3:00 PM
장 소 : 503동 327호
-Abstract-
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.
장 소 : 503동 327호
-Abstract-
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.
