Size effect of fullerene cages and encaged clusters in M_3N@C_(2n)

Based on the calculated findings that the sizes of encaged clusters determine the structures and the stability of C80-based trimetallic nitride fullerenes (TNFs), more extensive density functional theory calculations were performed on M3N@C68, M3N@C78 and M3N@C80 (M=Sc, Y and La). The calculated results demonstrated that the structures and stability undergo a transition with the increasing of the sizes of the cages and clusters. Sc3N is planar inside the three considered cages, Y3N is slightly pyramidal ins...