Abstract.
In this paper we have investigated the adsorption of the gas molecules (NO2, NO) on graphene, using first-principles methods. For full geometric relaxation of the molecules in the vicinity of a graphene sheet, we obtain the adsorption geometry, adsorption energies, charge transfer and density of states (DOS). We can identify which of the adsorbate molecules is acting as donor or acceptor. We find that the conductance of graphene at the Fermi level decreases with adsorbing NO2 molecules and increases with adsorbing NO molecules.
Similar content being viewed by others
References
J. Kong, N.R. Franklin, C. Zhou, M.G. Chapline, S. Peng, K. Cho, H. Dai, Science 287, 622 (2000)
P.G. Collins, K. Bradly, M. Ishigami, A. Zettl, Science 287, 1801 (2000)
P. Qi, O. Vermesh, M. Grecu, A. Javey, Q. Wang, H. Dai, Nano Lett. 3, 347 (2003)
F. Schedin, A.K. Geim, S.V. Morozov, E.W. Hill, P. Blake, M.I. Katsnelsom, K.S. Novoselov, Nat. Mater 6, 652 (2007)
B. Huang, Z. Li, Z. Liu, G. Zhou, S. Hao, J. Wu, B.L. Gu, W. Duan, J. Phys. Chem. C 112, 13442 (2008)
T.O. Wehling, K.S. Novoselov, S.V. Morozov, E.E. Vdovin, M.I. Katsnelson, A.K. Geim, A.I. Lichtenstein, Nano Lett. 8, 173 (2008)
J. Dai, P. Giannozzi, J. Yuan, Surf. Sci. 603, 3234 (2009)
J.D. Fowler, M.J. Allen, V.C. Tung, Y. Yang, R.B. Kaner, B.H. Weiller, ACS Nano. 3, 301 (2009)
O. Leenaerts, B. Partoens, F.M. Peeters, Phys. Rev. B 77, 125416 (2008)
R.M. Ribeiro, N.M.R. Peres, J. Continho, P.R. Briddon, Phys. Rev. B 78, 075442 (1990)
R. Landauer, Philos. Mag 21, 863 (1970)
A. Calzolari, N. Marzari, I. Souza, M.B. Nardelli, Phys. Rev. B 69, 035108 (2004)
N. Marzari, D. Vanderbilt, Phys. Rev. B 56, 12847 (1997)
Y.S. Lee, N. Marzari, Phys. Rev. Lett. 97, 116801 (2006)
Y.S. Lee, N. Marzari, J. Phys. Chem. C 112, 4480 (2008)
G. Cantele, Y.S. Lee, D. Ninno, N. Marzari, Nano Lett. 9, 3425 (2009)
P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G. L Chiarotti, et al., J. Phys. Cond. Matt. 21, 395502 (2009). http://www.Pwscf.org
D. Vanderbilt, Phys. Rev. B 41, 7892 (1990). The Pseudopotential generation code be download from: http://www.physics.rutgers.edu/~dhv/uspp/
A. Calzolari, B. Bonferroni, A. Ferretti, M.B. Nardelli, http://www.wannier-transport.org
H.J. Monkhorst, J.D. Pack, Phys. Rev. B 13, 5188 (1976)
Y.H. Zhang, Y.B. Chen, K.G. Zhou, C.H. Liu, J. Zeng, H.L. Zhang, Y. Peng, Nanotechnology 20, 185504 (2009)
Author information
Authors and Affiliations
Corresponding author
Rights and permissions
About this article
Cite this article
Imani, K., Abolhassani, M. & Sabouri-Dodaran, A. Electronic transport calculation of adsorbate NO2 and NO molecules on graphene using Maximally Localized Wannier functions. Eur. Phys. J. B 74, 135–138 (2010). https://doi.org/10.1140/epjb/e2010-00075-8
Received:
Revised:
Published:
Issue Date:
DOI: https://doi.org/10.1140/epjb/e2010-00075-8