Density functional theory study on the transition metal atoms encapsulated C20 cage clusters

Abstract

The stability, electronic and the magnetic features of the transition metal atoms encapsulated C20 cage cluster are investigated by GGA-PBE basis set. The results indicate that Ti and V atoms are more suitable for C20 cage clusters than other transition metal atoms. The structural stability of the Ti@C20, Fe@C20 and Zn@C20 clusters are better than that of other 3d TM@C20 clusters. The reactivity of Co@C20 cluster is higher than those of the other 3d TM@C20 clusters. The spin polarization of the Mn@C20, Mo@C20 and Re@C20 clusters are higher than that of their neighbors. And the Mn@C20 core@shell cluster has the highest spin polarization. The VIII subgroup atoms have the smallest difference in the electronic transform from transition metal atoms to C atoms of the TM@C20 clusters.