TY - JOUR
T1 - Theoretical study on the ground state structure of uranofullerene U@C 82
AU - Liu, Xin
AU - Li, Lin
AU - Liu, Bo
AU - Wang, Dongqi
AU - Zhao, Yuliang
AU - Gao, Xingfa
PY - 2012/11/29
Y1 - 2012/11/29
N2 - 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+, U 3+, U5+, and U6+). Uat#9C 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 Uat#9C82 is a trivalent ion-pair with an electronic configuration of U3+@C82 3-. The proposed geometry and electronic structure of U 3+at#9C82
3- are in good agreement with the experimental observation.
AB - 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+, U 3+, U5+, and U6+). Uat#9C 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 Uat#9C82 is a trivalent ion-pair with an electronic configuration of U3+@C82 3-. The proposed geometry and electronic structure of U 3+at#9C82
3- are in good agreement with the experimental observation.
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U2 - 10.1021/jp306481e
DO - 10.1021/jp306481e
M3 - Article
C2 - 23134567
AN - SCOPUS:84870427951
VL - 116
SP - 11651
EP - 11655
JO - Journal of Physical Chemistry A
JF - Journal of Physical Chemistry A
SN - 1089-5639
IS - 47
ER -