Chemical modifications of boron nitride nanotubes with heterocyclic molecules: A DFT study

Le résumé fourni par la source

The density functionals M06-2X and B3LYP were exploited for investigating the impact of modifying the surface of a boron nitride nano-tube (BN-NT) with the furan molecule in terms of energy, electronics, and geometry. According to the density functional theory (DFT) results, BN-NT had a strong interaction with the furan molecule. So, the adhesion of the furan molecule onto the surface of BN-NT was consistent with the chemical functionalization. Furthermore, the computed density of states indicated that the electronic features of the BN-NT were adjusted with a partial chemical modification. Also, the functional energy raised by enhancing the electron donation property of the functional groups, which was due to the rise in the electrical conductance of BN-NT in contrast with the pristine BN-NT. Retaining the electronic features of BN-NT and the increased solubility demonstrated that using furan to chemically modify BN-NTs could be a useful method to purify them.

Ce résumé expose les affirmations des auteurs. BNTIC ne l’interprète pas comme une validation indépendante des résultats.