Computational examination of functionalization of the armchairboron-nitride nanotubes by borazine

In this work, weanalyze by means of density functional theory calculations the reaction of[2+2]cycloadditions of borazineB3N3H6to armchair single-walled boron nitride nanotube (3.3) BNNTs.For all thearmchair boron nitride nanotubes, diagonal BN bonds, either at the edge or at the middle of the tube, prefer [2+2]cycloaddition, but BN bonds perpendicular to the tube axis undergo bond-cleavage and ring-expansion. Our DFTcalculations reveal that bonding of borazine with perpendicular BN bonds are more favorable, with negative interactionenergies, but interaction energies for BN bonds are obtained to be positive which are not favorable for the formation ofthese complexes. Such expanded structures are stabilizing by 20−35 kcal/mol depending on the reactive site of the tube.These findings suggest that BN nanotubes can be used as a carrier of different derivatives of borazine and that awiderange of new materials can be developed.

کلیدواژه ها:

armchair BNNTs ، cycloadition ، borazine ، DFT