The structural and electronic properties of amine-functionalized boron nitride nanotubesvia ammonia plasmas: a density functional theory study

Abstract

The reaction behavior of the chemical modification of boron nitride nanotubes(BNNTs) with ammonia plasmas has been investigated by density functionaltheory (DFT) calculations. Unlike previously studied functionalization withNH3 and amino functionalgroups, we found that NH2* radicals involved in the ammonia plasmas can be covalently incorporatedto BNNTs through a strong single B–N bond. Subsequently, theH* radicals also involved in the ammonia plasmas would prefer to combine with the N atoms neighboringthe NH2-functionalized B atoms. Our study revealed that this reaction behavior can be elucidatedusing the frontier orbital theory. The calculated band structures and density of states (DOS)indicate that this modification is an effective method to modulate the electronic properties ofBNNTs. We have discussed various defects on the surface of BNNTs generated by collisions ofN2+ ions. For most defects considered, the reactivity of the functionalization of BNNTs withNH2* are enhanced. Our conclusions are independent of the chirality, and the diameterdependence of the reaction energies is presented.