Volume 3, Issue 2
Different Influence of Pyrimidine and Benzene Rings on Current-Voltage Characteristics of Molecular Devices

Xiao-Xiao Fu & Zong-Liang Li

J. At. Mol. Sci., 3 (2012), pp. 106-113.

Published online: 2012-03

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  • Abstract

By using ab initio method and elastic scattering Green’s function theory, the electronic transport properties of symmetric tetraphenyl and non-symmetric diblock dipyrimidinyldiphenyl molecules covalently bonded to two electrodes are investigated. The numerical results show that, the tetraphenyl molecule has better electronic conductivity than the diblock molecule. The latter exhibits pronounced rectification behavior. Those molecular orbitals of the tetraphenyl molecule delocalized into two gold electrodes simultaneously result in better electronic conductivity. However, the non-symmetric structure of the diblock molecule leads to the localization of molecular orbitals, which is a disadvantage to electronic transport.

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@Article{JAMS-3-106, author = {Fu , Xiao-Xiao and Li , Zong-Liang}, title = {Different Influence of Pyrimidine and Benzene Rings on Current-Voltage Characteristics of Molecular Devices}, journal = {Journal of Atomic and Molecular Sciences}, year = {2012}, volume = {3}, number = {2}, pages = {106--113}, abstract = {

By using ab initio method and elastic scattering Green’s function theory, the electronic transport properties of symmetric tetraphenyl and non-symmetric diblock dipyrimidinyldiphenyl molecules covalently bonded to two electrodes are investigated. The numerical results show that, the tetraphenyl molecule has better electronic conductivity than the diblock molecule. The latter exhibits pronounced rectification behavior. Those molecular orbitals of the tetraphenyl molecule delocalized into two gold electrodes simultaneously result in better electronic conductivity. However, the non-symmetric structure of the diblock molecule leads to the localization of molecular orbitals, which is a disadvantage to electronic transport.

}, issn = {2079-7346}, doi = {https://doi.org/10.4208/jams.040111.042811a}, url = {http://global-sci.org/intro/article_detail/jams/8183.html} }
TY - JOUR T1 - Different Influence of Pyrimidine and Benzene Rings on Current-Voltage Characteristics of Molecular Devices AU - Fu , Xiao-Xiao AU - Li , Zong-Liang JO - Journal of Atomic and Molecular Sciences VL - 2 SP - 106 EP - 113 PY - 2012 DA - 2012/03 SN - 3 DO - http://doi.org/10.4208/jams.040111.042811a UR - https://global-sci.org/intro/article_detail/jams/8183.html KW - tetraphenyl molecule, dipyrimidinyldiphenyl molecule, elastic scattering Green’s function, current-voltage characteristic. AB -

By using ab initio method and elastic scattering Green’s function theory, the electronic transport properties of symmetric tetraphenyl and non-symmetric diblock dipyrimidinyldiphenyl molecules covalently bonded to two electrodes are investigated. The numerical results show that, the tetraphenyl molecule has better electronic conductivity than the diblock molecule. The latter exhibits pronounced rectification behavior. Those molecular orbitals of the tetraphenyl molecule delocalized into two gold electrodes simultaneously result in better electronic conductivity. However, the non-symmetric structure of the diblock molecule leads to the localization of molecular orbitals, which is a disadvantage to electronic transport.

Xiao-Xiao Fu & Zong-Liang Li. (1970). Different Influence of Pyrimidine and Benzene Rings on Current-Voltage Characteristics of Molecular Devices. Journal of Atomic and Molecular Sciences. 3 (2). 106-113. doi:10.4208/jams.040111.042811a
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