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Partition of \(\pi \)-electrons among the faces of polyhedral carbon clusters

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Abstract

We apply the concepts of importance and redundancy to compute and analyze the partition of \(\pi \)-electrons among faces of actual and potential polyhedral carbon clusters. In particular, we present explicit formulas and investigate asymptotic behavior of total and average \(\pi \)-electron content of all faces of prisms and n-barrels. We also discuss the observed deviations from the uniform distribution and show that the patterns of net migration of \(\pi \)-electrons differ from those computed for narrow nanotubical fullerenes. Some possible directions of future work are also indicated.

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Acknowledgements

Partial support of the Croatian Science Foundation via research project LightMol (Grant no. IP-2016-06-1142) is gratefully acknowledged by T. Došlić.

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Authors and Affiliations

  1. Faculty of Civil Engineering, University of Zagreb, Kačićeva 26, 10000, Zagreb, Croatia

    Tomislav Došlić

  2. Faculty of Mechanical Engineering and Computing, University of Mostar, Matice hrvatske bb, Mostar, Bosnia and Herzegovina

    Ivana Zubac

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  1. Tomislav Došlić
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  2. Ivana Zubac
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Correspondence to Tomislav Došlić.

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Došlić, T., Zubac, I. Partition of \(\pi \)-electrons among the faces of polyhedral carbon clusters. J Math Chem 56, 2512–2524 (2018). https://doi.org/10.1007/s10910-018-0902-9

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  • DOI: https://doi.org/10.1007/s10910-018-0902-9

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