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.

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