Theoretical Study on Surface Modification of BN Nanotubes With 1, 2-diaminobenzenes

Abstract

Functionalization of a boron nitride nanotube (BNNT) with 1,2 diaminobenzene (DAB) and its derivatives containing functional groups of –CN, –NO2, –OH, and –NH2 has been investigated using density functional theory in terms of energetic, electronic and geometric properties. DAB prefers to be adsorbed on B atoms of the BNNT via its amine head with the adsorption energy of –16.4 kcal/mol. Calculated density of states show that the HOMO-LUMO energy gap of the BNNT is little changed by chemical modification in the most stable states. The work function of BNNT is significantly decreased upon the functionalization with DAB molecules containing electron-donating groups of –OH and –NH2 which will facilitate the field electron emission from the tube surface.