TY - JOUR
T1 - Electronic transport mechanism of a molecular electronic device
T2 - Structural effects and terminal atoms
AU - Lu, Jun Qiang
AU - Wu, Jian
AU - Chen, Hao
AU - Duan, Wenhui
AU - Gu, Bing Lin
AU - Kawazoe, Yoshiyuki
N1 - Funding Information:
We thank H. Guo, D. Tománek, D. Fox, J. Hess, and especially D.A. Papaconstantopoulos for useful helps. We also would like to express our sincerely thanks to Materials Information Science Group of the Institute for Materials Research, Tohoku University for their continuous support of the HITACHI SR8000 G1/64 supercomputing facilities. This work is supported by the Ministry of Education of China (Grant No. 200017), the National High Technology Research and Development Program of China (Grant No. 2002AA311153), the Natural Science Foundation of China (NSFC) under Projects 10104010 and 19874012, and the National Key Program of Basic Research Development of China (Grant No. G2000067107).
PY - 2004/3/15
Y1 - 2004/3/15
N2 - A molecule containing a nitroamine redox center (2′-amino-4- ethynylphenyl-4′-ethynylphenyl-5′-nitro-1-benzenethiol), which is attached by gold electrodes from both sides, is studied by using ab initio theories and Green's function formalisms. We find that the twisting of the middle benzene ring will greatly change the electronic transport properties of the molecular devices, and observe crucial effects of the terminal atoms of the molecule on transport. We show that the coupling between the molecule and the two electrodes and the energy gap between the highest occupied molecular orbital and the lowest unoccupied molecular orbital of the molecule dominate the transport properties.
AB - A molecule containing a nitroamine redox center (2′-amino-4- ethynylphenyl-4′-ethynylphenyl-5′-nitro-1-benzenethiol), which is attached by gold electrodes from both sides, is studied by using ab initio theories and Green's function formalisms. We find that the twisting of the middle benzene ring will greatly change the electronic transport properties of the molecular devices, and observe crucial effects of the terminal atoms of the molecule on transport. We show that the coupling between the molecule and the two electrodes and the energy gap between the highest occupied molecular orbital and the lowest unoccupied molecular orbital of the molecule dominate the transport properties.
KW - 72.80.Le
KW - 73.40.Gk
KW - 73.40.Jn
KW - 85.65.+h
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U2 - 10.1016/j.physleta.2004.01.055
DO - 10.1016/j.physleta.2004.01.055
M3 - Article
AN - SCOPUS:1542315561
SN - 0375-9601
VL - 323
SP - 154
EP - 158
JO - Physics Letters, Section A: General, Atomic and Solid State Physics
JF - Physics Letters, Section A: General, Atomic and Solid State Physics
IS - 1-2
ER -