title: Influence of cluster size on the structures and stability of trimetallic nitride fullerenes M3N@C80.
abstract: To provide insight into the influence of encaged clusters on the structures and stability of trimetallic nitride fullerenes (TNFs), extensive density functional theory calculations were performed on Sc3N@C80, Y3N@C80, and La3N@C80 as well as their encaged clusters. The calculated results demonstrated that both Sc3N and Y3N units are planar, whereas La3N units are pyramidal inside C80-I(h), and that both of the Y3N@C80 and La3N@C80 cages deform considerably in the planes of Y3 and La3. The calculated results suggest that M-cage attraction/repulsion and M-M repulsion interactions determine the geometries of these three complex molecules and the dynamics of the corresponding encaged clusters. These calculated findings distinctly reveal the influence of the size of the encaged clusters on the structures and stability of TNFs and may rationalize their significant differences in yields and chemical reactivity.
authors: School of Chemistry & Chemical Engineering, Southwest University 400715, China. ganlh@swu.edu.cn
authors: Li-Hua
authors: LH
authors: Gan
authors: Ruo
authors: R
authors: Yuan