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 language | English (US) |
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Pages (from-to) | 299-306 |
Number of pages | 8 |
Journal | Fullerenes Nanotubes and Carbon Nanostructures |
Volume | 22 |
Issue number | 1-3 |
DOIs | |
State | Published - 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