Hybridization of B12N12 and C50 fullerene for the design of new nanobuds: A DFT study

In this research, by grafting B12N12 nanocluster on C50 fullerene, new structures of nanobuds were designed and the possibility of forming these nanobuds was investigated using DFT calculation methods. For this purpose, optimization of the structure, IR frequency test and adhesion energy calculation were performed to check their stability and the possibility of their formation. The energies of HOMO and LUMO frontier orbitals and Eg values were calculated using DOS spectra and showed that the designed nano-buds have better electrical properties than the parent molecules. The bipolarity of the designed nanobuds is observed in such a way that the head composed of B12N12 has a partial positive charge and the head composed of C50 has a partial negative charge. To calculate the intensity of interaction between the designed nano-buds and different solvents, their structure in the presence of different solvents was optimized using the Conductor-like Polarizable Continuum Model (CPCM), which confirmed the polarity of the designed nanobuds. To investigate the improvement of the optical properties of nano buds, the linear and nonlinear optical properties of the designed molecules were calculated and it was shown that as a result of bonding B12N12 on fullerene C50 and creating nano buds, a good optical improvement has been achieved.