Electronic and transport properties of ferrocene: Theoretical study

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

doi:10.1143/JJAP.45.3768

Electronic and transport properties of ferrocene: Theoretical study

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

Collaborative Research Center on Energy Materials

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

14 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 language	English
Pages (from-to)	3768-3771
Number of pages	4
Journal	Japanese Journal of Applied Physics, Part 1: Regular Papers and Short Notes and Review Papers
Volume	45
Issue number	4 B
DOIs	https://doi.org/10.1143/JJAP.45.3768
Publication status	Published - 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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10.1143/JJAP.45.3768

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AU - Belosludov, Rodion V.

AU - Farajian, Amir A.

AU - Mizuseki, Hiroshi

AU - Kawazoe, Yoshiyuki

PY - 2006/4/25

Y1 - 2006/4/25

N2 - 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.

AB - 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.

KW - DFT method

KW - Electron transport

KW - Ferrocene

KW - Nonequilibrium Green's function technique

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Electronic and transport properties of ferrocene: Theoretical study

Abstract

Keywords

ASJC Scopus subject areas

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