Electron transport through molecular wire: Effect of isomery

W. W. Cheng; H. Chen; R. Note; H. Mizuseki; Y. Kawazoe

doi:10.1016/j.physe.2004.09.006

Electron transport through molecular wire: Effect of isomery

W. W. Cheng, H. Chen, R. Note, H. Mizuseki, Y. Kawazoe

New Industry Creation Hatchery Center (NICHe)

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

10 Citations (Scopus)

Abstract

We report the electronic transport property of molecular wires by an ab inito molecular orbital theory on the basis of the first-principle density functional theory (DFT) and the non-equilibrium Green's function (NEGF) formalism. The wires consist of three kinds of isomer molecules (pyrimidine, pyrazine and pyridazine, shown in the first figure) which are attached to the atomic scale gold electrodes. Our calculation reveal: (1) the relative position of the double nitrogen atoms in the molecular rings can significantly affect the transport behavior due to change in the electronic structure of the molecule and (2) the conductance of pyrazine exhibits an ohmic character on a large range.

Original language	English
Pages (from-to)	643-646
Number of pages	4
Journal	Physica E: Low-Dimensional Systems and Nanostructures
Volume	25
Issue number	4
DOIs	https://doi.org/10.1016/j.physe.2004.09.006
Publication status	Published - 2005 Jan

Keywords

DFT
Electron transport
Isomery
NEGF

ASJC Scopus subject areas

Electronic, Optical and Magnetic Materials
Atomic and Molecular Physics, and Optics
Condensed Matter Physics

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10.1016/j.physe.2004.09.006

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title = "Electron transport through molecular wire: Effect of isomery",

abstract = "We report the electronic transport property of molecular wires by an ab inito molecular orbital theory on the basis of the first-principle density functional theory (DFT) and the non-equilibrium Green's function (NEGF) formalism. The wires consist of three kinds of isomer molecules (pyrimidine, pyrazine and pyridazine, shown in the first figure) which are attached to the atomic scale gold electrodes. Our calculation reveal: (1) the relative position of the double nitrogen atoms in the molecular rings can significantly affect the transport behavior due to change in the electronic structure of the molecule and (2) the conductance of pyrazine exhibits an ohmic character on a large range.",

keywords = "DFT, Electron transport, Isomery, NEGF",

author = "Cheng, {W. W.} and H. Chen and R. Note and H. Mizuseki and Y. Kawazoe",

note = "Funding Information: The study is supported by the National Science Foundation of China (NSFC) under Projects 90206031, the National Key Program of Basic Research Development of China (Grant No. G2000067107), and Special Coordination Funds of the Ministry of Education, Culture, Sports, Science and Technology of the Japanese Government. The authors would like to express their sincere thanks to the support from the staff at the Center for Computational Materials Science of IMR-Tohoku University for the use of the SR8000 G/64 supercomputer facilities.",

year = "2005",

month = jan,

doi = "10.1016/j.physe.2004.09.006",

language = "English",

volume = "25",

pages = "643--646",

journal = "Physica E: Low-Dimensional Systems and Nanostructures",

issn = "1386-9477",

publisher = "Elsevier",

number = "4",

}

TY - JOUR

T1 - Electron transport through molecular wire

T2 - Effect of isomery

AU - Cheng, W. W.

AU - Chen, H.

AU - Note, R.

AU - Mizuseki, H.

AU - Kawazoe, Y.

N1 - Funding Information: The study is supported by the National Science Foundation of China (NSFC) under Projects 90206031, the National Key Program of Basic Research Development of China (Grant No. G2000067107), and Special Coordination Funds of the Ministry of Education, Culture, Sports, Science and Technology of the Japanese Government. The authors would like to express their sincere thanks to the support from the staff at the Center for Computational Materials Science of IMR-Tohoku University for the use of the SR8000 G/64 supercomputer facilities.

PY - 2005/1

Y1 - 2005/1

N2 - We report the electronic transport property of molecular wires by an ab inito molecular orbital theory on the basis of the first-principle density functional theory (DFT) and the non-equilibrium Green's function (NEGF) formalism. The wires consist of three kinds of isomer molecules (pyrimidine, pyrazine and pyridazine, shown in the first figure) which are attached to the atomic scale gold electrodes. Our calculation reveal: (1) the relative position of the double nitrogen atoms in the molecular rings can significantly affect the transport behavior due to change in the electronic structure of the molecule and (2) the conductance of pyrazine exhibits an ohmic character on a large range.

AB - We report the electronic transport property of molecular wires by an ab inito molecular orbital theory on the basis of the first-principle density functional theory (DFT) and the non-equilibrium Green's function (NEGF) formalism. The wires consist of three kinds of isomer molecules (pyrimidine, pyrazine and pyridazine, shown in the first figure) which are attached to the atomic scale gold electrodes. Our calculation reveal: (1) the relative position of the double nitrogen atoms in the molecular rings can significantly affect the transport behavior due to change in the electronic structure of the molecule and (2) the conductance of pyrazine exhibits an ohmic character on a large range.

KW - DFT

KW - Electron transport

KW - Isomery

KW - NEGF

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DO - 10.1016/j.physe.2004.09.006

M3 - Article

AN - SCOPUS:10044253150

SN - 1386-9477

VL - 25

SP - 643

EP - 646

JO - Physica E: Low-Dimensional Systems and Nanostructures

JF - Physica E: Low-Dimensional Systems and Nanostructures

IS - 4

ER -

Electron transport through molecular wire: Effect of isomery

Abstract

Keywords

ASJC Scopus subject areas

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