Ni-modified boron nitride nanocones as nonlinear optical active drug carriers, a DFT study

Boron Nitride nanostructures show promising potential for various technological applications. In this study B17N18H15, perfect Boron Nitride nanocone, and its different Nickel decorated and doped derivatives have been examined using the density functional theory (DFT) method, to utilize as nonlinear optical active carriers of 5-fluorouracil. The reactivity of studied nanocones has been surveyed by analyzing the molecular electrostatic potential maps and density of states. A time-dependent DFT study has been performed and the absorption spectra of nanocones and corresponding electronic transitions have been investigated. Different spatial orientations have been checked to determine the most stable drug-nanocone interaction configurations. Also, the nonlinear optical response of considered nanocones in the single state and in complex with 5FU has been investigated, and the significant differences in NLO characteristics have been proved.