Divalent metals can reside on bonds in fullerenes
Gao XJ(高雪皎); Sun BY(孙宝云); Zhao YL(赵宇亮); Gao XF(高兴发); Gao, XJ; Sun, BY; Zhao, YL; Chen, BZ; Gao, XF
Corresponding Author高兴发
AbstractDFT calculations consistently suggest that a lanthanide will sit on either the 6/6 bond inside C-60 having a divalent state or the hexagonal center having a trivalent state. Some lanthanides can stay only above the 6/6 bond inside C-60 to form stabilized structures, despite the greatly reduced metal-cage coordination numbers. The preference for C-C bonds by a divalent metal has been confirmed by revisiting the structures of Yb@C-2v(3)-C-80, Yb@C-s(6)-C-82 and Yb@C-2v(9)-C-82, for which the calculations suggest that the Yb atoms are indeed situated above the C-C bonds, close to the reported structures obtained by single crystal XRD experiments. The result will guide the characterization of structures and electronic structures of endohedral metallofullerenes (EMFs), especially C-60 mono-EMFs, in the future.
Subject AreaChemistry
Indexed BySCI ; EI
WOS Research AreaChemistry, Inorganic & Nuclear
WOS SubjectChemistry
WOS IDWOS:000354999800028
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GB/T 7714
Gao XJ,Sun BY,Zhao YL,et al. Divalent metals can reside on bonds in fullerenes[J]. DALTON TRANSACTIONS,2015,44(20):9561-9568.
APA 高雪皎.,孙宝云.,赵宇亮.,高兴发.,Gao, XJ.,...&Gao, XF.(2015).Divalent metals can reside on bonds in fullerenes.DALTON TRANSACTIONS,44(20),9561-9568.
MLA 高雪皎,et al."Divalent metals can reside on bonds in fullerenes".DALTON TRANSACTIONS 44.20(2015):9561-9568.
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