title: Theoretical study on the ground state structure of uranofullerene U@C82.
abstract: Despite its experimental characterization, the detailed geometry and electronic structure of actinide metallofullerene U@C(82) have been rarely studied. We predict that (#5)C(82) and (#8)C(82) are the best cages for the encapsulation of monovalent and tetravalent U (i.e., U(+) and U(4+)), respectively; while (#9)C(82) is the best cage for divalent, trivalent, pentavalent, and hexavalent U cations (i.e., U(2+), U(3+), U(5+), and U(6+)). U@(#9)C(82) is the thermodynamically most stable one among all the isomers and thus corresponds to the most experimentally isolable isomer of U@C(82). The calculated spin density explicitly suggests that the endohedral metallofullerene U@(#9)C(82) is a trivalent ion-pair with an electronic configuration of U(3+)@C(82)(3-). The proposed geometry and electronic structure of U(3+)@(#9)C(82)(3-) are in good agreement with the experimental observation.
authors.affiliation: School of Chemistry, Dalian University of Technology , Dalian 116024, China.
authors.forename: Xin
authors.initials: X
authors.lastname: Liu
authors.forename: Lin
authors.initials: L
authors.lastname: Li
authors.forename: Bo
authors.initials: B
authors.lastname: Liu
authors.forename: Dongqi
authors.initials: D
authors.lastname: Wang
authors.forename: Yuliang
authors.initials: Y
authors.lastname: Zhao
authors.forename: Xingfa
authors.initials: X
authors.lastname: Gao
mesh_terms: D004583:Electrons; D037741:Fullerenes / Q000737:chemistry*; D008958:Models, Molecular; D008968:Molecular Conformation; D009942:Organometallic Compounds / Q000737:chemistry*; D010084:Oxidation-Reduction; D011789:Quantum Theory; D013816:Thermodynamics; D014501:Uranium / Q000737:chemistry*
chemical_list: D037741:Fullerenes; D009942:Organometallic Compounds; D014501:Uranium