Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1672134 | Thin Solid Films | 2009 | 4 Pages |
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.
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Authors
Yuta Tsuji, Aleksandar Staykov, Kazunari Yoshizawa,