A computational study on the surface modification of BN nanocluster by para-substituted styrene

Abstract

Tailoring the electronic properties of nanostructured materials is an important step toward their several applications in the electronics and optoelectronics. Herein, we discuss the results of density functional theory calculations of the effect of several functional groups on the electronic and thermodynamic parameters of a B12N12 nanocluster. It is predicted that styrene molecule can be dissociated on the surface of B12N12 nanocluster overcoming Gibbs free energy barrier of 173.2kJ/mol, releasing energy of 19.7kJ/mol. We found that the functional groups (F, Cl, CN, CHO, NH2, OCH3, NO2, and CF3) with negative and positive Hammett constants stabilize and destabilize both the HOMO and LUMO levels, respectively. A linear relationship between Hammett constant of these functional groups and HOMO, LUMO, Gibbs free energy change and dipole moment is predicted.