The effects of different Minnesota functionals on the sensitivity of boron nitride nanocluster to nitrogen dioxide

Abstract

We investigated the effect of Minnesota density functionals on the NO2 adsorption behavior on the B12N12 nanocluster. Functionals with a large %HF (Hartree-Fock) exchange fail to predict the electronic properties well, giving large values (9.59 and 12.46eV for M06-2X and M06-HF) for the HOMO-LUMO gap (Eg) of the B12N12 cluster compared to the experimental ones (∼5–7eV). The NO2 adsorption energy and Eg are exponentially and linearly increased by going from M06-L with zero %HF to M06-HF with 100% HF exchange, respectively. Electronic sensitivity (S) of the B12N12 is as follows: SM06-L>SM06>SM06-2X>SM06-HF.