OICC Press Journal of Nanostructure in Chemistry 2193-8865 7 3 (September 2017) 2017 06 26 Chemisorption of BH3 and BF3 on aluminum nitride nanocluster: quantum-chemical investigations 10.1007/s40097-017-0231-8 EN Ali Shokuhi Rad Department of Chemical Engineering, Qaemshahr Branch, Islamic Azad University, Qaemshahr, IR Journal Article 2017 06 26 Abstract In this study, two functionals (B3LYP and ωB97XD) were used for density functional theory (DFT) calculation of two major boron compounds (BH 3 and BF 3 ) adsorption on fullerene-like Al 12 N 12 nanocluster. High values of adsorption energy, −268.6 (−244.7) for BF 3 and −224.5 (−196.4) kJ/mol for BH 3 were found using ωB97XD (B3LYP) functional, indicating strong chemisorption which is the result of Lewis acid–base interaction of adsorbent and adsorbates. The high negative values of ΔG (Gibbs free energy) and ΔH (enthalpy) confirm spontaneous exothermic adsorption process. Further studies were done by taking into account the charge analysis, FMO (frontier molecular orbitals), MEP (molecular electrostatic potential), density of states (DOS), and reactivity of resulted systems.