Structural Patterns in Fullerenes Showing Adjacent Pentagons: C20 to C72

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Abstract:

We have analyzed in detail the structure of the smallest fullerenes Cn (20 ≤ n ≤ 72) obtained in B3LYP/6-31G* calculations. All these systems, except for C60, C70, and C72, necessarily present adjacent pentagons in their structure. For the most stable classical isomers, we have studied the variation of bond distances, HOMO-LUMO gaps and enthalpies of formation with fullerene size. A classification of the bonds in 9 different motifs permits to gain insight in the factors determining the fullerene stability. A simplified model that assumes a fixed energy per bond is able to reproduce the calculated enthalpies of formation and to estimate the energy change associated with each structural motif. An extra stabilization of 30–40 kcal/mol is predicted for the fullerenes showing spherical aromaticity.

Keywords: FULLERENE STABILITY; FULLERENE STRUCTURE; FULLERENES

Document Type: Research Article

DOI: http://dx.doi.org/10.1166/jnn.2007.311

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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