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

► MPA and NBO analyses are used to calculate DFT-based local reactivity descriptors. ► We have identified favorable sites for the electrophilic and nucleophilic attacks on the armchair (5,5) BNNT with open edges. ► Observed reactivity trends are in agreement with the electron density distributions of the molecular orbitals of BNNT.