Orbital view concept applied on photoswitching systems

Yuta Tsuji; Aleksandar Staykov; Kazunari Yoshizawa

doi:10.1016/j.tsf.2009.07.037

Orbital view concept applied on photoswitching systems

Yuta Tsuji, Aleksandar Staykov, Kazunari Yoshizawa

Department of Fundamental Organic Chemistry

Research output: Contribution to journal › Article › peer-review

22 Citations (Scopus)

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.

Original language	English
Pages (from-to)	444-447
Number of pages	4
Journal	Thin Solid Films
Volume	518
Issue number	2
DOIs	https://doi.org/10.1016/j.tsf.2009.07.037
Publication status	Published - Nov 30 2009

All Science Journal Classification (ASJC) codes

Electronic, Optical and Magnetic Materials
Surfaces and Interfaces
Surfaces, Coatings and Films
Metals and Alloys
Materials Chemistry

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10.1016/j.tsf.2009.07.037

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AU - Yoshizawa, Kazunari

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AB - 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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Orbital view concept applied on photoswitching systems

Abstract

All Science Journal Classification (ASJC) codes

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