Electronic and transport properties of ferrocene: Theoretical study

Tomoki Uehara, Rodion V. Belosludov, Amir A. Farajian, Hiroshi Mizuseki, Yoshiyuki Kawazoe

Research output: Contribution to journalArticlepeer-review

13 Citations (Scopus)

Abstract

The transport properties of a single ferrocene molecule have been investigated using the nonequilibrium Green's function formalism for quantum transport and the density functional theory (DFT) of electronic structures using local orbital basis sets. The conductance of a single ferrocenedithiolate molecule depends on the position of the sulfur atoms. The current-voltage characteristics show that the iron atom enhances the conductivity of the ferrocene molecule compared with all-organic molecules.

Original languageEnglish
Pages (from-to)3768-3771
Number of pages4
JournalJapanese Journal of Applied Physics, Part 1: Regular Papers and Short Notes and Review Papers
Volume45
Issue number4 B
DOIs
Publication statusPublished - 2006 Apr 25

Keywords

  • DFT method
  • Electron transport
  • Ferrocene
  • Nonequilibrium Green's function technique

ASJC Scopus subject areas

  • Engineering(all)
  • Physics and Astronomy(all)

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