Article ID Journal Published Year Pages File Type
1672134 Thin Solid Films 2009 4 Pages PDF
Abstract

Diarylethenes are a class of photochromic molecules whose conductance switches with their photoisomerization. We have investigated the conductance of diarylethenes using non-equilibrium Green's function method combined with Hückel method (NEGF–HMO) and density functional theory (NEGF–DFT). In this study we have found that the qualitative predictions based on frontier orbital analysis are consistent with the DFT calculations and can be used for prediction of the electron transport properties of molecular devices.

Related Topics
Physical Sciences and Engineering Materials Science Nanotechnology
Authors
, , ,