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论文类型：期刊论文
发表时间：2012-11-29
发表刊物：JOURNAL OF PHYSICAL CHEMISTRY A
收录刊物：Scopus、SCIE、EI、PubMed
卷号：116
期号：47
页面范围：11651-11655
ISSN号：1089-5639
摘要：Despite its experimental characterization, the detailed geometry and electronic structure of actinide metallofullerene U@C-82 have been rarely studied. We predict that C-#5(82) and C-#8(82) are the best cages for the encapsulation of monovalent and tetravalent U (i.e., U+ and U4+), respectively; while C-#9(82) is the best cage for divalent, trivalent, pentavalent, and hexavalent U cations (i.e., U2+, U3+, U5+, and U6+). U@C-#9(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 U@C-#9(82) is a trivalent ion-pair with an electronic configuration of U3+@C-82(3-). The proposed geometry and electronic structure of U3+@C-#9(82)3- are in good agreement with the experimental observation.