Novel nanobuds from C20 with C30, C40, C50, C60 and C70 fullerene: Structural, electrical and optical properties and solvent effect

In this research, new structures of nanobuds consisting of fullerene C20 with fullerenes C30, C40, C50, C60 and C70 were designed and their structural, electrical and optical properties were investigated by DFT method. It was shown that charge transfer from larger fullerene to C20 fullerene occurred to form polar nanobuds and significantly decreased the Eg values of nanobuds. Also, solvents have significant effects on the calculated optimum structures, and the solvation energy increases with increasing dielectric constant of the solvent. Finally, the polarizability and the first hyperpolarizability of the designed molecules were calculated, and it was shown that the designed molecules are materials with significant NLO responses. As the result of this research novel nano-material with special properties which may be used in many purposes was designed and their outstanding properties were illustrated.(c) 2023 Elsevier B.V. All rights reserved.