Sc20C60: a volleyballene

Nanoscale
Jing WangYing Liu

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.

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Citations

Apr 23, 2016·Physical Chemistry Chemical Physics : PCCP·A Tlahuice-Flores
Jul 23, 2016·The Journal of Physical Chemistry. a·Hui-Yan ZhaoYing Liu
Aug 5, 2016·Scientific Reports·Jing Wang, Ying Liu
Aug 15, 2018·Physical Chemistry Chemical Physics : PCCP·A Tlahuice-Flores
Mar 10, 2018·Scientific Reports·Ling-Yan AiYing Liu
Nov 14, 2019·Scientific Reports·Jing WangYing Liu

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