Heterofullerene molecules C58X (X = S, Se, Te): A DFT study

The novel heterofullerenes C58X (X = S, Se, Te) have been reported here. They all have odd number of atoms assembling the heterofullerene-cage. Density functional calculations and minimization techniques have been employed to characterize the structural and electronic properties of them. Vibrational frequencies of them have been calculated at the B3LYP/6-31G∗ level of theory. The absence of imaginary vibrational frequency confirms that they all correspond to true minima on potential energy hypersurface. Their heats of formation were estimated. According to the HOMO–LUMO gaps and heats of formation, they are all less stable than C60 and the stable rank of them is C58S < C58Se < C58Te. We proposed their prepared route here.