Theoretical study of a neutral, doubly protonated, and doubly deprotonated porphyrin dithiolate used as a molecular switch

Yvan Girard, Masakazu Kondo, Kazunari Yoshizawa

研究成果: ジャーナルへの寄稿記事

35 引用 (Scopus)

抄録

The zero-bias conductance of the neutral, doubly protonated, and doubly deprotonated porphyrin molecules used as molecular junctions between gold electrodes is investigated by using a Green's function formalism combined with density functional theory calculations. The probability for an electron to scatter through the porphyrin is predicted to be significantly increased by the protonation or the deprotonation, and the molecule could be used as a switch controlled by the pH. The shapes and energies of the frontier orbitals are used to rationalize these results.

元の言語英語
ページ(範囲)77-84
ページ数8
ジャーナルChemical Physics
327
発行部数1
DOI
出版物ステータス出版済み - 8 21 2006

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Porphyrins
porphyrins
switches
Switches
Deprotonation
Molecules
Protonation
Green's function
Gold
Density functional theory
molecules
Green's functions
gold
density functional theory
formalism
orbitals
Electrodes
electrodes
Electrons
electrons

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

これを引用

Theoretical study of a neutral, doubly protonated, and doubly deprotonated porphyrin dithiolate used as a molecular switch. / Girard, Yvan; Kondo, Masakazu; Yoshizawa, Kazunari.

:: Chemical Physics, 巻 327, 番号 1, 21.08.2006, p. 77-84.

研究成果: ジャーナルへの寄稿記事

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AB - The zero-bias conductance of the neutral, doubly protonated, and doubly deprotonated porphyrin molecules used as molecular junctions between gold electrodes is investigated by using a Green's function formalism combined with density functional theory calculations. The probability for an electron to scatter through the porphyrin is predicted to be significantly increased by the protonation or the deprotonation, and the molecule could be used as a switch controlled by the pH. The shapes and energies of the frontier orbitals are used to rationalize these results.

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