Divalent metals can reside on bonds in fullerenes

Xuejiao Gao, Baoyun Sun, Yuliang Zhao, Bo Zhen Chen, Xingfa Gao

Research output: Contribution to journalArticle

5 Scopus citations

Abstract

DFT calculations consistently suggest that a lanthanide will sit on either the 6/6 bond inside C<inf>60</inf> having a divalent state or the hexagonal center having a trivalent state. Some lanthanides can stay only above the 6/6 bond inside C<inf>60</inf> 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<inf>2v</inf>(3)-C<inf>80</inf>, Yb@C<inf>s</inf>(6)-C<inf>82</inf> and Yb@C<inf>2v</inf>(9)-C<inf>82</inf>, 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<inf>60</inf> mono-EMFs, in the future.

Original languageEnglish (US)
Pages (from-to)9561-9568
Number of pages8
JournalDalton Transactions
Volume44
Issue number20
DOIs
StatePublished - May 28 2015

ASJC Scopus subject areas

  • Inorganic Chemistry

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