Dutta, Sudipta ; Lakshmi, S. ; Pati, Swapan K. (2008) Comparative study of electron conduction in azulene and naphthalene Bulletin of Materials Science, 31 (3). pp. 353-358. ISSN 0250-4707
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Official URL: http://www.ias.ac.in/matersci/bmsjun2008/353.pdf
Related URL: http://dx.doi.org/10.1007/s12034-008-0055-8
Abstract
We have studied the feasibility of electron conduction in azulene molecule and compared with that in its isomer naphthalene. We have used non-equilibrium Green's function formalism to measure the current in our systems as a response of the external electric field. Parallely we have performed the Gaussian calculations with electric field in the same bias window to observe the impact of external bias on the wave functions of the systems. We have found that the conduction of azulene is higher than that of naphthalene inspite of its intrinsic donor-acceptor property, which leads a system to more insulating state. Due to stabilization through charge transfer the azulene system can be fabricated as a very effective molecular wire. Our calculations show the possibility of huge device application of azulene in nano-scale instruments.
Item Type: | Article |
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Source: | Copyright of this article belongs to Indian Academy of Sciences. |
Keywords: | Azulene; Naphthalene; NEGF; Molecular Wire |
ID Code: | 60852 |
Deposited On: | 12 Sep 2011 07:27 |
Last Modified: | 18 May 2016 10:48 |
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