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ISRN Condensed Matter Physics
Volume 2012 (2012), Article ID 368634, 5 pages
Research Article

Electronic Structure Calculation of Adsorbate Gas Molecules on an Armchair Graphene Nanoribbon

1Department of Physics, Islamic Azad University, Karaj Branch, Karaj 31485-313, Iran
2Department of Physics, Islamic Azad University, Shahryar Shahr-e-Qods Branch, Tehran, Iran
3Department of Physics, Tarbiat Modares University, Tehran 14115-175, Iran

Received 30 August 2012; Accepted 5 October 2012

Academic Editors: V. Cataudella, Y. Kopelevich, J. J. Quinn, and A. D. Zaikin

Copyright © 2012 Khadije Imani et al. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.


By using the first-principle methods, we have investigated the adsorption of the CO, CO2, NO, and NH3 molecules on an armchair graphene nanoribbon (AGNR). The optimal adsorption positions and orientations of these molecules on AGNR are determined. The adsorption energies, the charge transfer, and the density of states (DOS) are obtained. The NO, CO, and CO2 adsorbed molecules act as an acceptor, and the NH3 adsorbed molecule acts as a donor. The NO and CO molecules contributed with localized states in the center of the original band gap. But the system exhibits -type or -type semiconductor after NH3 or CO2 adsorption.