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Issue 22, 2016
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Sc20C60: a volleyballene

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Abstract

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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Supplementary files

Article information


Submitted
06 Nov 2015
Accepted
02 Feb 2016
First published
04 Feb 2016

Nanoscale, 2016,8, 11441-11444
Article type
Paper
Author version available

Sc20C60: a volleyballene

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

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