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

Abstract

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 Å, was found. For the case of BN a B-N bond, with bond length equal to 1.56 Å, 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 Å) and Al-N (1.78 Å) bonds is observed; the bond angle in the amine group is also incremented, 5.5° and 8.1°, 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.

A DFT study on the healing of N‐vacancy defects in boron nitride nanosheets and nanotubes by a methylene molecule

“…It is seen that the BN bond length are about 1.45 Å in the pristine BNNS and BNNT. These are in good agreement with those reported in the previous studies . The NBO analysis at the B3LYP/6–31G* predicts that there is a large charge‐transfer (1.17 e) from B atoms to their nearest N atoms, which leads to the formation of polar BN bonds.…”

Theoretical Investigation of the Influence of Point Defects on the Electronic Properties of Graphanol

“…4(b)) in the presence of carbon mono-vacancies. 8 The polarity is slightly larger by a factor 0.81 as compared with the sheet with no vacancies, at the same time the structure retains the semimetal characteristic, with a small energy gap of 0.26 eV.…”

Electronic and transport properties of BN sheet on adsorption of amine (NH<inf>2</inf>) group

“…al. reported the structural properties of hydrogenated Graphene and BN sheet with NH 2 at various positions [13]. To verify these electronic and structural changes, there were no reports on the analysis of transport properties variation due to presence of NH2 near BN-sheet.…”