화학공학소재연구정보센터
Journal of Physical Chemistry B, Vol.103, No.45, 9915-9932, 1999
A wave packet model for electron transfer and its implications for the semiconductor-liquid interface
This paper establishes the computational feasibility and examines the implications of a particular technique for simulations of time dependent electron transfer (ET) at semiconductor-liquid interfaces (SLIs). The methodology uses a one electron formalism employing wave packets, pseudopotentials, and molecular dynamics, which we dub WPMD. We describe a detailed mechanism for SLI ET by using the methodology. The model is versatile enough to address conventional SLI ET, surface state and adsorption mediated ET, photoexcited ET, and ET between quantum dots and other microstructures. We contrast the perspectives of our WPMD model of SLI ET with those in traditional literature and find substantial differences. The use of standard Landau-Zener theory for SLI ET is found particularly problematic.