title: Defect induced electronic structure of uranofullerene.
abstract: The interaction between the inner atoms/cluster and the outer fullerene cage is the source of various novel properties of endohedral metallofullerenes. Herein, we introduce an adatom-type spin polarization defect on the surface of a typical endohedral stable U(2)@C(60) to predict the associated structure and electronic properties of U(2)@C(61) based on the density functional theory method. We found that defect induces obvious changes in the electronic structure of this metallofullerene. More interestingly, the ground state of U(2)@C(61) is nonet spin in contrast to the septet of U(2)@C(60). Electronic structure analysis shows that the inner U atoms and the C ad-atom on the surface of the cage contribute together to this spin state, which is brought about by a ferromagnetic coupling between the spin of the unpaired electrons of the U atoms and the C ad-atom. This discovery may provide a possible approach to adapt the electronic structure properties of endohedral metallofullerenes.
authors: Institute of Atomic and Molecular Physics, Jilin University, Changchun, P R China.
authors: Xing
authors: X
authors: Dai
authors: Cheng
authors: C
authors: Cheng
authors: Wei
authors: W
authors: Zhang
authors: Minsi
authors: M
authors: Xin
authors: Ping
authors: P
authors: Huai
authors: Ruiqin
authors: R
authors: Zhang
authors: Zhigang
authors: Z
authors: Wang
mesh_terms: D004583:Electrons; D037741:Fullerenes / Q000737:chemistry*; D008958:Models, Molecular; D015394:Molecular Structure
chemical_list: D037741:Fullerenes