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Structural and electronic properties of large fullerenes

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Zeitschrift für Physik D Atoms, Molecules and Clusters

Abstract

We present the results of a first-principles calculation for the geometrical and electronic structure of C78 and C84 fullerene isomers. Our study confirms that for C84 two isomers withD 2 andD 2d symmetries are the most energetically favorable, and for C78 aC 2v isomer is the ground-state configuration. Results from the present calculation are compared with recent experimental observations.

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Authors and Affiliations

  1. Center for Theoretical Studies of Physical Systems, Clark Atlanta University, 30314, Atlanta, Georgia, USA

    X. Q. Wang

  2. Ames Laboratory — U.S. Department of Energy and Department of Physics and Astronomy, Iowa State University, 50011, Ames, Iowa, USA

    C. Z. Wang, B. L. Zhang & K. M. Ho

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  1. X. Q. Wang
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  2. C. Z. Wang
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  3. B. L. Zhang
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  4. K. M. Ho
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Wang, X.Q., Wang, C.Z., Zhang, B.L. et al. Structural and electronic properties of large fullerenes. Z Phys D - Atoms, Molecules and Clusters 26 (Suppl 1), 264–266 (1993). https://doi.org/10.1007/BF01425685

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  • DOI: https://doi.org/10.1007/BF01425685

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