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

Yvan Girard, Masakazu Kondo, Kazunari Yoshizawa

Research output: Contribution to journalArticle

36 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)77-84
Number of pages8
JournalChemical Physics
Volume327
Issue number1
DOIs
Publication statusPublished - Aug 21 2006

All Science Journal Classification (ASJC) codes

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

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