%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