Tuning the Electronic Properties of C59M Hetro-Fullerenes; Computational Approach

In this study the structural and electronic properties of C59M [M = B, Al, Ga, Si, Ge, N, P, As]heterofullerens and C60 fullerene using density functional theory calculations (MPW1PW91/6-31g (d)) wereinvestigated. The results of the geometrical structures, relative stabilities, and electronic properties hetro-fullereneswere discussed to achieve a further understanding of structure- property relationship of the hetro-cages. Based on ourcalculations, the heterofullerenes with smaller heteroatom have more thermodynamic stability and on the other hand,the heterofullerenes with heavier heteroatoms have less reactivity. The most stable structures based on calculatedbinding energy are related to the C59N and C59B structures. Furthermore, the C59Ga fullerenes have the most reactivitybased on the calculated HOMOLUMO energy gap.

Keywords:

Hetro-fullerene , Electronic properties , DFT