Towards relative populations of non-isomeric metallofullerenes: La@C 76() vs. La2@C76(,17490)

Zdeněk Slanina, Filip Uhlík, Shyi Long Lee, Bo Cheng Wang, Ludwik Adamowicz, Mitsuaki Suzuki, Masayuki Haranaka, Lai Feng, Xing Lu, Shigeru Nagase, Takeshi Akasaka

Research output: Contribution to journalArticlepeer-review

4 Scopus citations

Abstract

Recently, a new member of the lanthanum-containing metallofullerene family has been isolated and its structure determined from X-ray crystallographic analysis, namely La @C (,17490), even with two pairs of connected pentagons, hence violating the isolated-pentagon rule (IPR). In order to explain the interesting observation, a computational treatment is suggested for evaluations of the relative populations of nonisomeric metallofullerenes. As a comparative reference structure, the most stable La@C isomer is selected-the IPR-C ()-cage based endohedral La@C (). In the relevant temperature region, the La @C (,17490) species should be considerably more populated compared to La@C (). The new computational stability treatment is applicable to a wider spectrum of nonisomeric metallofullerenes.

Original languageEnglish (US)
Pages (from-to)299-306
Number of pages8
JournalFullerenes Nanotubes and Carbon Nanostructures
Volume22
Issue number1-3
DOIs
StatePublished - Jan 1 2014

Keywords

  • IPR/non-IPR cages
  • La endohedrals
  • encapsulate motions
  • metallofullerenes
  • relative populations

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Materials Science(all)
  • Physical and Theoretical Chemistry
  • Organic Chemistry

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