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Theoretical Study on the Ground State Structure of Uranofullerene U@C82

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journal contribution
posted on 29.11.2012 by Xin Liu, Lin Li, Bo Liu, Dongqi Wang, Yuliang Zhao, Xingfa Gao
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.