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

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• 作者：Xin Liu ; Lin Li ; Bo Liu ; Dongqi Wang ; Yuliang Zhao ; Xingfa Gao
• 刊名：The Journal of Physical Chemistry A
• 出版年：2012
• 出版时间：November 29, 2012
• 年：2012
• 卷：116
• 期：47
• 页码：11651-11655
• 全文大小：261K
• 年卷期：v.116,no.47(November 29, 2012)
• ISSN：1520-5215

文摘

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⁺@C₈₂^{3鈥?/sup>. The proposed geometry and electronic structure of U3+@#9C₈₂3鈥?/sup> are in good agreement with the experimental observation.}