DFT-based reactivity study of (5,5) armchair boron nitride nanotube (BNNT)

Abstract

In this Letter, through computational study based on density functional theory (DFT) methods, we report predictions of the electrophilic and nucleophilic centers for open-ended (5,5) armchair single-walled boron nitride nanotube (BNNT). By means of DFT-based local reactivity descriptors, we found that the BNNT exhibits positional preferences. Additionally, the observed reactivity trends of different electrophilic and nucleophilic centers on BNNT are in agreement with the electron density distributions of the molecular orbitals.