Thermal behavior of Si-doped fullerenes vs their structural stability at TÂ =Â 0Â K: A density functional study

►We settle a controversy about the stability of C30Si30 fullerenes clusters. ► We establish the topological conditions for the stability of C30Si30 at finite temperature. ► We show that the segregated network C30Si30 is energetically favored at T = 0 K. ► Conversely, the non-segregated C30Si30 is the only one stable at finite temperature. ► The stability/instability does not depend on the pseudopotential construction.