Tcn and Tcn@C70 Endohedral Metalofullerenes: ab initio Spin-density-functional Calculations
- Received Date: 2015-07-03
- Density functional theory, Endohedral metalofullerenes, Tcn@C70, Vienna ab initio simulation package
Abstract: Ab initio spin-density-functional calculations have been performed to study the equilibrium structural, electronic, and magnetic properties of Tcn and Tcn@C70 endohedral metalofullerenes. Our results indicate that C70 can encapsulate Tcn clusters with up to n=9 atoms. Except n=2, the formation of Tcn@C70 endohedral metalofullerenes is predicted to be exothermic when n≤5, while the encapsulation process becomes increasingly endothermic beyond n=5. When encapsulating into the C70 cage, the geometries as well as electronic structures of the Tc cluster undergo comparative changes. Especially, compared to the isolated Tcn clusters, the total magnetic moments of Tcn@C70 reduce significantly. The analyses of the orbital population, Hirshfeld population and density of states show that electrons transfer from the Tc cluster to the carbon cage through the Tc-C efficient hybridization, which is responsible for such reduction of the whole magnetism.
|Citation:||Li-jing Zeng, Ke Deng. Tcn and Tcn@C70 Endohedral Metalofullerenes: ab initio Spin-density-functional Calculations[J]. Chinese Journal of Chemical Physics , 2015, 28(4): 481-488. doi: 10.1063/1674-0068/28/cjcp1507140|