Theoretical Study on the Ground State Structure of Uranofullerene U@C-82
Liu, X; Li, L; Liu, B; Wang, DQ; Zhao, YL; Gao, XF;王东琪; Zhao YL(赵宇亮); Gao XF(高兴发)
刊名JOURNAL OF PHYSICAL CHEMISTRY A
2012
卷号116期号:47页码:11651-11655
学科分类Chemistry; Physics
DOI10.1021/jp306481e
英文摘要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.
收录类别SCI
WOS记录号WOS:000311650200018
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被引频次:21[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://ir.ihep.ac.cn/handle/311005/224335
专题中国科学院高能物理研究所_多学科研究中心_期刊论文
中国科学院高能物理研究所_多学科研究中心
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Liu, X,Li, L,Liu, B,et al. Theoretical Study on the Ground State Structure of Uranofullerene U@C-82[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2012,116(47):11651-11655.
APA Liu, X.,Li, L.,Liu, B.,Wang, DQ.,Zhao, YL.,...&高兴发.(2012).Theoretical Study on the Ground State Structure of Uranofullerene U@C-82.JOURNAL OF PHYSICAL CHEMISTRY A,116(47),11651-11655.
MLA Liu, X,et al."Theoretical Study on the Ground State Structure of Uranofullerene U@C-82".JOURNAL OF PHYSICAL CHEMISTRY A 116.47(2012):11651-11655.
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