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Calculations on Endohedral C74 Complexes

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Abstract:

While empty C74 is still a rather elusive fullerene, its endohedral derivatives are well established. The report surveys computations for three of C74-based endohedrals—Ca@C74, Ba@C74, and Yb@C74. A set of six C74 cages is considered, namely one cage with isolated pentagons, three isomers with a pentagon–pentagon junction, two structures with one pair of connected pentagons, and one heptagon. Special interest is paid to the Gibbs-energy evaluations for estimations of the relative populations.

Keywords: CARBON-BASED NANOTECHNOLOGY; FULLERENES; GIBBS-ENERGY EVALUATIONS; METALLOFULLERENES; OPTIMIZED SYNTHESES

Document Type: Research Article

DOI: http://dx.doi.org/10.1166/jnn.2007.312

Publication date: April 1, 2007

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  • Journal for Nanoscience and Nanotechnology (JNN) is an international and multidisciplinary peer-reviewed journal with a wide-ranging coverage, consolidating research activities in all areas of nanoscience and nanotechnology into a single and unique reference source. JNN is the first cross-disciplinary journal to publish original full research articles, rapid communications of important new scientific and technological findings, timely state-of-the-art reviews with author's photo and short biography, and current research news encompassing the fundamental and applied research in all disciplines of science, engineering and medicine.
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