Within The Doped Metal Fullerenes Of Ce @ C, <sub> 82 </ Sub> And Its Anion Geometric Structure And Electronic Structure

The geometric properties of C82 and Ce@C82, and the electronic properties of C82 ,Ce@C82 and[Ce@C82]- are studied using the density functional theory (DFT) in this paper. For C82 cage, the order of stability of the four isomers is C2 >Cs> C2v> C3v .The isomer with C2 symmetry is most stable. For endohedral metallofullerenes Ce@C82, the order of stability of the four isomers is C2v>Cs> C3v >C2. Among them, the structure of C 2v and Cs are more stable than the others. After the lanthanon atom Ce is encaged, the volume of each isomer cage expands slightly, which leads the cluster more stable.The impurity levels among the Fermi energy mainly caused by Ce atom. Compared with the endohedral metallofullerenes Ce@C 82, the electron of its anion effects slightly on the total density of state(DOS) of C2vand C3v symmetry. But it makes a strong impact on the Cs symmetry, which caused the magnetic moment of the Ce atom quenched completely. Additionally, the 4f electron of Ce in Ce@C82 may provide new properties on physics and chemistry. Mulliken analysis shows that the Ce atom transfers about 1.21e to the C82 cage. Some of the semiconductor's properties also can be found. In addition, the cage of Ce@C82 is paramagnetic, and the cage of its anion is diamagnetic. So we can determine the cage structure by means of 13C NMR measurements of its anionic form, and the structure of Ce@C 82 cluster.In this context, according to the study of the geometric and electronic structures, the property of observing the Ce@C82 cluster with C3v symmetry is predicted. We're looking forward to it.