%0 Journal Article
%T Tc_{n} and Tc_{n}@C_{70} Endohedral Metalofullerenes: ab initio Spin-density-functional Calculations
%A Li jing Zeng
%A Ke Deng
%J Chinese Journal Of Chemical Physics
%@ 1003-7713
%V 28
%N 4
%D 2015
%P 481-488
%K Density functional theory, Endohedral metalofullerenes, Tc_{n}@C_{70}, Vienna *ab* *initio* simulation package
%X *Ab* *initio* spin-density-functional calculations have been performed to study the equilibrium structural, electronic, and magnetic properties of Tcn and Tc_{n}@C_{70} endohedral metalofullerenes. Our results indicate that C_{70} can encapsulate Tcn clusters with up to *n*=9 atoms. Except *n*=2, the formation of Tc_{n}@C_{70} endohedral metalofullerenes is predicted to be exothermic when n≤5, while the encapsulation process becomes increasingly endothermic beyond *n*=5. When encapsulating into the C_{70} 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 Tc_{n}@C_{70} 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.
%R 10.1063/1674-0068/28/cjcp1507140
%U http://cjcp.ustc.edu.cn/hxwlxb_en/ch/reader/view_abstract.aspx
%1 JIS Version 3.0.0