Structural Stability of Vacancy-ordered Yb2.75C60

Details Structural Stability of Vacancy-ordered Yb2.75C60 Structural Stability of Vacancy-ordered Yb2.75C60

1997-09-18

arxiv.org/abs/cond-mat/9709211v1

Physics

Condensed Matter

Materials Science

4 pages, REVTeX, two eps figures

Scientific paper

The fcc-based structure of Yb2.75C60 is unique among metal-doped fullerene compounds, exhibiting long-range-ordered vacancies, significantly off-centered divalent Yb cations, and distorted, crystallographically inequivalent, orientationally ordered C60 anions. A simple electrostatic-energy analysis, which models the constituents using point charges, is shown to provide insight into how each of these features stabilizes this unusual crystal structure. The results have general implications for a variety of other intercalated metal fullerides.

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