%0 Journal Article %A Liu, Xin %A Li, Lin %A Liu, Bo %A Wang, Dongqi %A Zhao, Yuliang %A Gao, Xingfa %D 2012 %T Theoretical Study on the Ground State Structure of Uranofullerene U@C82 %U https://acs.figshare.com/articles/journal_contribution/Theoretical_Study_on_the_Ground_State_Structure_of_Uranofullerene_U_C_sub_82_sub_/2464759 %R 10.1021/jp306481e.s001 %2 https://ndownloader.figshare.com/files/4107451 %K characterization %K Uranofullerene %K i.e %K endohedral %K density %K tetravalent U %K actinide %K pentavalent %K metallofullerene %K Theoretical Study %K hexavalent U cations %K trivalent %K isolable isomer %K monovalent %K encapsulation %K configuration %K cage %K isomers %K Ground State Structure %K divalent %X Despite its experimental characterization, the detailed geometry and electronic structure of actinide metallofullerene U@C82 have been rarely studied. We predict that #5C82 and #8C82 are the best cages for the encapsulation of monovalent and tetravalent U (i.e., U+ and U4+), respectively; while #9C82 is the best cage for divalent, trivalent, pentavalent, and hexavalent U cations (i.e., U2+, U3+, U5+, and U6+). U@#9C82 is the thermodynamically most stable one among all the isomers and thus corresponds to the most experimentally isolable isomer of U@C82. The calculated spin density explicitly suggests that the endohedral metallofullerene U@#9C82 is a trivalent ion-pair with an electronic configuration of U3+@C823–. The proposed geometry and electronic structure of U3+@#9C823– are in good agreement with the experimental observation. %I ACS Publications