Quantum transport effects in copper(II) phthalocyanine sandwiched between gold nanoelectrodes

Tomofumi Tada; Shinya Hamayama; Masakazu Kondo; Kazunari Yoshizawa

doi:10.1021/jp0442596

Quantum transport effects in copper(II) phthalocyanine sandwiched between gold nanoelectrodes

Tomofumi Tada, Shinya Hamayama, Masakazu Kondo, Kazunari Yoshizawa

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27 Citations (Scopus)

Abstract

The electrical transmission of copper(II) phthalocyanine (CuPc) sandwiched between gold nanoelectrodes is studied on the basis of the Green function formalism coupled with the Gaussian-broadening technique. In the Au-CuPc-Au junction, broadened density of states (DOS) of the Au chains is defined as continuous DOS of electrodes to calculate the Green function of the electrodes. Two peaks of the transmission function found in the vicinity of the Fermi level are analyzed in terms of molecular orbitals (MOs). A convenient procedure to analyze MO contribution to a transmission peak is proposed. It is found that (I) symmetry-matched interactions between CuPc and the gold nanoelectrodes are important to the enhancement of the transmission function and (II) the nanoelectrodes have almost no effect on the electronic states of CuPc.

Original language	English
Pages (from-to)	12443-12448
Number of pages	6
Journal	Journal of Physical Chemistry B
Volume	109
Issue number	25
DOIs	https://doi.org/10.1021/jp0442596
Publication status	Published - Jun 30 2005

All Science Journal Classification (ASJC) codes

Physical and Theoretical Chemistry
Surfaces, Coatings and Films
Materials Chemistry

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title = "Quantum transport effects in copper(II) phthalocyanine sandwiched between gold nanoelectrodes",

abstract = "The electrical transmission of copper(II) phthalocyanine (CuPc) sandwiched between gold nanoelectrodes is studied on the basis of the Green function formalism coupled with the Gaussian-broadening technique. In the Au-CuPc-Au junction, broadened density of states (DOS) of the Au chains is defined as continuous DOS of electrodes to calculate the Green function of the electrodes. Two peaks of the transmission function found in the vicinity of the Fermi level are analyzed in terms of molecular orbitals (MOs). A convenient procedure to analyze MO contribution to a transmission peak is proposed. It is found that (I) symmetry-matched interactions between CuPc and the gold nanoelectrodes are important to the enhancement of the transmission function and (II) the nanoelectrodes have almost no effect on the electronic states of CuPc.",

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T1 - Quantum transport effects in copper(II) phthalocyanine sandwiched between gold nanoelectrodes

AU - Tada, Tomofumi

AU - Hamayama, Shinya

AU - Kondo, Masakazu

AU - Yoshizawa, Kazunari

PY - 2005/6/30

Y1 - 2005/6/30

N2 - The electrical transmission of copper(II) phthalocyanine (CuPc) sandwiched between gold nanoelectrodes is studied on the basis of the Green function formalism coupled with the Gaussian-broadening technique. In the Au-CuPc-Au junction, broadened density of states (DOS) of the Au chains is defined as continuous DOS of electrodes to calculate the Green function of the electrodes. Two peaks of the transmission function found in the vicinity of the Fermi level are analyzed in terms of molecular orbitals (MOs). A convenient procedure to analyze MO contribution to a transmission peak is proposed. It is found that (I) symmetry-matched interactions between CuPc and the gold nanoelectrodes are important to the enhancement of the transmission function and (II) the nanoelectrodes have almost no effect on the electronic states of CuPc.

AB - The electrical transmission of copper(II) phthalocyanine (CuPc) sandwiched between gold nanoelectrodes is studied on the basis of the Green function formalism coupled with the Gaussian-broadening technique. In the Au-CuPc-Au junction, broadened density of states (DOS) of the Au chains is defined as continuous DOS of electrodes to calculate the Green function of the electrodes. Two peaks of the transmission function found in the vicinity of the Fermi level are analyzed in terms of molecular orbitals (MOs). A convenient procedure to analyze MO contribution to a transmission peak is proposed. It is found that (I) symmetry-matched interactions between CuPc and the gold nanoelectrodes are important to the enhancement of the transmission function and (II) the nanoelectrodes have almost no effect on the electronic states of CuPc.

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Quantum transport effects in copper(II) phthalocyanine sandwiched between gold nanoelectrodes

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