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Theoretical Study on the Ground State Structure of Uranofullerene U@C82
journal contribution
posted on 2012-11-29, 00:00 authored by Xin Liu, Lin Li, Bo Liu, Dongqi Wang, Yuliang Zhao, Xingfa GaoDespite 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.