Investigation of nonlinear optical properties of a group of transition metal-decorated B12N12 nanocages: A DFT study

Abstract

BN nanostructures are a promising group of materials with different technical applications. In this study, the electronic characteristics and NLO response of a group of B12N12 nanocages modified by transition metals have been studied using the DFT approach. Population analysis has been performed to investigate the role of transition metal in the delocalization of electronic charge on the surface of nanostructures. In this regard, molecular electrostatic potential (MEP) maps and density of state (DOS) plots have been surveyed. Based on frontier molecular orbitals (FMOs) energies, the reactivity of considered nanostructures has been discussed in the framework of global reactivity descriptors. NLO properties of considered nanostructures in terms of dipole moment, the mean polarizability, the anisotropy of the polarizability, the first-order hyperpolarizability, and the mean second-order hyperpolarizability have been studied in the gas phase and in the presence of Ethanol as solvent. The correlation between the NLO response of the nanocages and their different electronic characteristics has been studied. Results show that the presence of solvent makes an apparent increase in their NLO response. Electronic transitions responsible for absorption spectra of B12N12 nanocages have been considered, too.