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    Electronic transport calculation of adsorbate NO2 and NO molecules on graphene using Maximally Localized Wannier functions

    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...

    K. Imani, M. R. Abolhassani, A. A. Sabouri-Dodaran in The European Physical Journal B (2010)