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Issue 22, 2016
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Sc20C60: a volleyballene

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An exceptionally stable hollow cage containing 20 scandium atoms and 60 carbon atoms has been identified. This Sc20C60 molecular cluster has a Th point group symmetry and a volleyball-like shape that we refer to below as “Volleyballene”. Electronic structure analysis shows that the formation of delocalized π bonds between Sc atoms and the neighboring pentagonal rings made of carbon atoms is crucial for stabilizing the cage structure. A relatively large HOMO–LUMO gap (∼1.4 eV) was found. The results of vibrational frequency analysis and molecular dynamics simulations both demonstrate that this Volleyballene molecule is exceptionally stable.

Graphical abstract: Sc20C60: a volleyballene

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The article was received on 06 Nov 2015, accepted on 02 Feb 2016 and first published on 04 Feb 2016

Article type: Paper
DOI: 10.1039/C5NR07784B
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Nanoscale, 2016,8, 11441-11444

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    Sc20C60: a volleyballene

    J. Wang, H. Ma and Y. Liu, Nanoscale, 2016, 8, 11441
    DOI: 10.1039/C5NR07784B

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