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    A density functional theory analysis for the adsorption of the amine group on graphene and boron nitride nanosheets

    In this paper first principles total energy calculations to study the adsorption of amine group (NH2) on graphene (G) and boron nitride (hBN) nanosheets are developed; the density functional theory, within the lo...

    Ernesto Chigo Anota, Alejandro Rodríguez Juárez… in Journal of Molecular Modeling (2013)