DFT design of novel nano-bud from B12N12 and C60 fullerene

Designing different structures of new nanobuds and investigating the possibility of their formation using DFTbased calculation methods is the subject of this research. In order to check the possibility of forming molecules, IR frequency test and cohesive energy calculation were performed and no reason for their instability was found. Then, for electrical examination of molecules, DOS diagrams were calculated and HOMO and LUMO energies were calculated. It was observed that the electrical behavior of the designed nanobuds is more similar to the C60 molecule, while the presence of boron nitride attached to it causes the transfer of electric charge from boron nitride to C60, resulting in the separation of electric charge and dipole. In the following, it was shown that the designed molecules interact with solvents and the intensity of interaction depends on the dielectric constant of the solvent in addition to the type of molecule.

Automated summary

Designing different structures of nanobuds and investigating their formation using DFT-based calculation methods is the focus of this research. IR frequency tests and cohesive energy calculations showed no instability in the formation of the molecules. Electrical examination revealed that the nanobuds exhibit similar behavior to C60, with charge transfer from boron nitride to C60 causing the separation of charge and dipole. Additionally, the interaction of the designed molecules with solvents was explored, revealing dependence on both the solvent's dielectric constant and the molecule type.