Journal
PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES
Volume 87, Issue -, Pages 308-311Publisher
ELSEVIER
DOI: 10.1016/j.physe.2016.11.010
Keywords
DFT; Electronic properties; BN nanostructure; HF exchange
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We studied the effect of Hartree-Fock (HF) exchange percentage of a density functional on the adsorption properties and electronic sensitivity of the B12N12 nanocluster to CO molecule. It was found that by an increase in the %HF, the LUMO level is nearly constant while the HOMO level is strongly stabilized, expanding the HOMO-LUMO gap (E-g). Also, the volume of the all structures decreased and the sensitivity of the B12N12 is slightly increased to CO molecule. For the pristine B12N12 cluster, the B66 and B64 bonds are about 1.43 and 1.49 angstrom 10% HF, and 1.23 and 1.26 angstrom 100% HF, respectively. The HF exchange between 10-20% may predict an accurate Eg for the B12N12 system. We concluded that functionals with a large % HF such as M06-HF, and M06-2X may significantly overestimate the Eg, and bond strength. We obtained a parabolic relationship between the % HF and the adsorption energy of CO molecule on the B12N12 cluster. Also, an increase in the % HF predicts a larger charge transfer from the CO molecule to the cage.
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