Jpn. J. Appl. Phys. 45 (2006) pp. 3768-3771  |Previous Article| |Next Article|  |Table of Contents|
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Electronic and Transport Properties of Ferrocene: Theoretical Study

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

(Received September 20, 2005; accepted November 21, 2005; published online April 25, 2006)

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.

KEYWORDS: ferrocene, nonequilibrium Green's function technique, electron transport, DFT method
URL: http://jjap.ipap.jp/link?JJAP/45/3768/
DOI: 10.1143/JJAP.45.3768

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