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

作者：Zhao, Zhen; Li, Zhi^*; Wang, Qi

来源：Materials Research Express, 2018, 5(6): 065605.

DOI：10.1088/2053-1591/aacc89

• TM@C-20 cluster
• density functional theory
• electronic properties
• spin polarization

The stability, electronic and the magnetic features of the transition metal atoms encapsulated C-20 cage cluster are investigated by GGA-PBE basis set. The results indicate that Ti and Vatoms are more suitable for C-20 cage clusters than other transition metal atoms. The structural stability of the Ti@C-20, Fe@C-20 and Zn@C-20 clusters are better than that of other 3dTM@C-20 clusters. The reactivity of Co@C-20 cluster is higher than those of the other 3dTM@C-20 clusters. The spin polarization of the Mn@C-20, Mo@C-20 and Re@C-20 clusters are higher than that of their neighbors. And the Mn@C-20 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 Catoms of the TM@C-20 clusters.

• 出版日期2018-6
• 单位鞍山师范学院; 辽宁科技大学