▎ 摘　　要

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 local density approximation and Perdew-Wang functional was employed. The sheets were modeled with a sufficiently proved CnHm-like cluster with armchair edge. The optimized geometry was obtained following the minimum energy criterion, searching on four positions for each nanosheet: perpendicular to the carbon atom, on the hexagon, inside the hexagon and on the bridge C-C, for the G-amine interaction; and, perpendicular to the B, perpendicular to the N, on the hexagon, and inside the hexagon, for the hBN-amine interaction. A physisorption, with amine parallel to the C-C-C bond with a distance graphene-amine of 2.56 , was found. For the case of BN a B-N bond, with bond length equal to 1.56 , was found; the amine lies perpendicular to the nanosheet. When the graphene is doped with B and Al atoms a chemisorption with B-N (1.57 ) and Al-N (1.78 ) bonds is observed; the bond angle in the amine group is also incremented, 5.5A degrees and 8.1A degrees, respectively. In the presence of point defects (monovacancies) of B in the hBN-amine and C in the G-amine, there exists chemisorption, increasing the reactivity of the sheets.