Density functional theory study of Ni-modified B12N12 nanocages as promising nonlinear optical materials

Abstract

In this research, the electronic features of perfect B12N12 nanocages and a group of its Ni-modified derivatives, including doped NiB11N12 and B12N11Ni, decorated, and encapsulated NiB12N12, have been investigated via the DFT approach. It has been demonstrated that the Ni-modification of B12N12 causes a remarkable alteration in its electronic properties, especially NLO features. There are meaningful correlations between NLO characteristics and dipole moment and energy gap of studied species. Interaction with small alien molecules dramatically affects the electrostatic characteristic and NLO properties of the nanocages. Depending on the presence of different interacting molecules/ solvents, the second-order hyperpolarizability of the complex may become higher or lower than the non-interacting nanostructures.