Theoretical Study on the Conductance of Benzene Clusters in the $\pi$-Stack Direction

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概要

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• The conductance of $\pi$-conjugated systems in the $\pi$-stack direction was examined by comparing zero-bias conductances, transmission spectra and molecular orbitals of two probe systems computed with the combination of quantum calculations and the nonequilibrium Green's function technique. The conductance of (benzene)n ($n = 2--5$) decreased exponentially as the cluster size increased. The conductance of the benzene dimer in the $\pi$-stack direction increased exponentially as the benzene rings approached, which was speculated with computed transmission spectra and molecular orbitals. The applied bias dependency of the conductance of the benzene dimer was also discussed. It was found that too much applied bias on the two probe systems caused a decrease of the transmission coefficient because of the localization of molecular orbitals.

• Published by the Japan Society of Applied Physics through the Institute of Pure and Applied Physicsの論文
• 2008-10-25

著者

• Tsutsui Tetsuo

  Institute For Materials Chemistry And Engineering And Graduate School Of Engineering Sciences Kyushu

• Mine Masaki

  Department of Applied Science for Electronics and Materials, Interdisciplinary Graduate School of Engineering Sciences, Kyushu University, Kasuga, Fukuoka 816-8580, Japan

• Miyoshi Eisaku

  Department of Applied Science for Electronics and Materials, Interdisciplinary Graduate School of Engineering Sciences, Kyushu University, Kasuga, Fukuoka 816-8580, Japan

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