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.
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