Computational examination of functionalization of the armchair boron-nitride nanotubes by borazine
کد مقاله : 1396-PHYSCHEM20
الهه احمدی *1، مریم عنافچه2
چکیده مقاله:
: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 the armchair 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 DFT calculations reveal that bonding of borazine with perpendicular BN bonds are more favorable, with negative interaction energies, but interaction energies for BN bonds are obtained to be positive which are not favorable for the formation of these 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 awide range of new materials can be developed.
کلیدواژه ها:
armchair BNNTs, cycloadition; borazine; DFT
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