Bent (metal)2C2 clusters encapsulated in (Sc2C2)@C82(III) and (Y2C2)@C82(III) metallofullerenes

Eiji Nishibori, Masayuki Ishihara, Masaki Takata, Makoto Sakata, Yasuhiro Ito, Takashi Inoue, Hisanori Shinohara

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43 Citations (Scopus)


A systematic powder X-ray structure study for (Sc2C2)@C82(isomer III) and (Y2C2)@C82(III) is carried out by the MEM/Rietveld method by using high resolution synchrotron radiation powder data. In both fullerene materials, two carbon atoms are encapsulated in the cage and a M2C2 bent cluster is most likely formed in the cage. The obtained cage structure of Sc2C84(III) is C82-C3V(8), which is the same as those of (Y2C2)@C82(III) and Y2@C82(III). The charge density of C2 is located at the center of fullerene cage. Two scandium atoms show the rotational disorder, indicating the presence of a rapid hopping motion inside C82-C3V(8) cage. The inter-atomic distances between metal and carbon atoms on fullerene cage are 2.29 Å for (Sc2C2)@C82(III), which is 0.2 Å smaller than that of (Y2C2)@C82(III).

Original languageEnglish
Pages (from-to)120-124
Number of pages5
JournalChemical Physics Letters
Issue number1-3
Publication statusPublished - 2006 Dec 29
Externally publishedYes

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry


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