In this study, by the density functional theory (DFT) method-based reactivity descriptors, the electronic properties and chemical reactivity of Fe substituted nanocage, FeB 35þn N 36n ðn ¼ 0; 1Þ, were investigated in gaseous and aqueous phases. The calculated binding energies of Fe atoms revealed that the substituting Fe atom in some locations of nanocage make the system more stable. The calculated global descriptors showed that the substituted Fe remarkably increases the chemical reactivity of B 36 N 36 . Also, local descriptors showed that the high reac-tivity of substituted nanocages is mainly related to Fe atom and these chemical species are more talented for nucleophilic attacks. The results of this work may be useful to investigate the e®ects of substituted metals in chemical reactivity of BN nanostructures.
