Aghaie, H. and Gholami, M.R. and Monajjemi, M. and Ganji, M. D. (2008) Electron transport phenomenon simulation through the carborane nano-molecular wire. Physica E: Low-dimensional Systems and Nanostructures, 40 (9). 2965-2972 . ISSN 1386-9477
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The electron transport characteristics of a 1,10-dimethylene-1,10-dicarba-closo-deciborane (10-vertex carborane) single molecular conductor is investigated via the density functional-based non-equilibrium Green's function (DFT-NEGF) method. We consider three configurations for the molecular wire sandwiched between two Au(1 0 0) electrodes: the hollow site, top site and bridge site positions. Our results show that the energetically favorable hollow site configuration has a higher current intensity than the other configurations. The projection of the density of states (PDOS) and the transmission coefficients T(E) of the two-probe system at zero bias are analyzed, and it suggests that the variation of the coupling between the molecule and the electrodes with external bias leads to the higher conductance for the hollow configuration. Furthermore, the transmission coefficients of the hollow system at various external voltage biases are also investigated and it shows that the broadening of the transmission coefficient spectrum with increasing of the external voltage bias indicates a strong coupling between the molecular orbitals in the carborane and the incident states from the electrodes, and thus the current increases with increases of the bias voltage. (c) 2008 Elsevier B.V. All rights reserved.
|Subjects:||Physical Science > Nanophysics|
Physical Science > Nano objects
Material Science > Nanochemistry
Material Science > Nanostructured materials
|Divisions:||Faculty of Engineering, Science and Mathematics > School of Physics|
Faculty of Engineering, Science and Mathematics > School of Chemistry
|Deposited On:||04 Nov 2009 07:48|
|Last Modified:||04 Nov 2009 07:48|
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