Design and computational study of the novel nano-buds of C20@C60 with high NLO properties

Abstract

In this research, the possibility of forming nano-bud structures from the hybridization of C60 and C20 fullerenes was investigated using DFT calculation methods. The stability of the designed structures was ensured by the absence of imaginary frequency and cohesive energy calculations. The electrical properties of the designed molecules were studied by calculating the energy of the HOMO and LUMO orbitals. The lowest value of Eg obtained for structures A and B corresponds to the highest value of electric charge transfer from C60 to C20 calculated by NBO method. Strong absorption lines were observed in the visible region for the nanobud with structure B. It was also shown that the nonlinear optical properties of structures A and B were significantly improved compared to C60 and C20 and other designed compounds, which may be related to the amount of charge transfer and reduced Eg.