Orbital control of the conductance photoswitching in diarylethene

研究成果: ジャーナルへの寄稿記事

42 引用 (Scopus)

抄録

Diarylethenes are photosensitive π-conjugated molecules whose application to various molecular devices is expected. The molecular and electronic structures of diarylethenes are switchable upon photoirradiation with their reversible structural isomerization. Site-specific electron transport phenomena through a diarylethene molecule, 1,2-di(2-methyl-1-naphthyl) perfluorocyclopentene, are studied by using the nonequilibrium Green's function method combined with the Hückel molecular orbital method (NEGF-HMO) and density functional theory (NEGF-DFT). On the basis of the orbital symmetry rule, the conductance of the diarylethene is predicted to be efficiently switchable when the C3 and C10 atoms are appropriately connected with electrodes. Transmission spectra, spatial distribution of the MPSH (molecular projected self-consistent Hamiltonian) states, and I-V curves are obtained from DFT calculations. These results obtained from the higher-level DFT calculations are consistent with the prediction based on the qualitative frontier orbital analysis at the HMO level of theory. The computed current for the closed-ring form of the 3-10 connection is about 3 orders of magnitude high compared with those for other connections. The phase, amplitude, and spatial distribution of the frontier orbitals play an essential role in designing the electron transport properties through the photoswitching system.

元の言語英語
ページ(範囲)21477-21483
ページ数7
ジャーナルJournal of Physical Chemistry C
113
発行部数52
DOI
出版物ステータス出版済み - 12 1 2009

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Discrete Fourier transforms
Spatial distribution
Electron transport properties
Hamiltonians
orbitals
Molecules
spatial distribution
Molecular orbitals
Isomerization
Green's function
Molecular structure
Electronic structure
Density functional theory
Atoms
isomerization
Electrodes
molecules
molecular orbitals
electrons
molecular structure

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Energy(all)
  • Surfaces, Coatings and Films
  • Physical and Theoretical Chemistry

これを引用

Orbital control of the conductance photoswitching in diarylethene. / Tsuji, Yuta; Staykov, Aleksandar Tsekov; Yoshizawa, Kazunari.

:: Journal of Physical Chemistry C, 巻 113, 番号 52, 01.12.2009, p. 21477-21483.

研究成果: ジャーナルへの寄稿記事

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