日本金属学会誌

J. Japan Inst. Metals, Vol. 70, No. 6 (2006),
pp. 478-482

Theoretical Study of Conductance Properties of Metallocene

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

Institute for Materials Research, Tohoku University, Sendai 980-8577

Abstract:

The transport properties of a single ferrocene have been investigated using the nonequilibrium Green's function formalism for quantum transport and the density functional theory of electronic structures using local orbital basis set. It is found that the conductance of a single ferrocenedithiolate molecule depends on the position of the sulfur atoms. The conductance properties of a metallocene are characterized by the molecular orbitals with the large contribution of metal atom. In the case of ferrocenedithiolate, the orbitals with Fe contribution near Fermi level affect significantly on electron transport. Therefore, the higher conductance through ferrocene will be expected as comparable with magnesocene under applying bias.


(Received 2006/2/2)

Keywords:

metallocene, nonequlibrium Green's function technique, electron transport, density functional theory


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