Sc20C60：一个排球运动员
Sc20C60: A Volleyballene
摘要：
自从富勒烯C60被发现以来，已经提出了许多非常有趣的结构，例如Ti 8 C12、Au 20、Au 32、Au 42、TM@Sin、Eu @ Si 20、B80和B_{40} ^{-/0}。在这里，一个非常稳定的空心笼含有20钪和60个碳被确定。该Sc 20 C60分子团簇具有Th点群对称性和排球状形状，我们在下文中称为排球烯。电子结构分析表明，Sc原子与相邻五元碳环之间形成的离域π键是稳定笼状结构的关键.振动频率分析和分子动力学模拟的结果也表明该Volleybalene分子是非常稳定的。
英文摘要：
Since the discovery of the fullerene C60, many very interesting structures have been proposed, such as Ti8C12, Au20, Au32, Au42, TM@Sin, Eu@Si20, B80, and B_{40}^{-/0}. Here, an exceptionally stable hollow cage containing 20 scandiums and 60 carbons was 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 neighboring five-membered carbon rings is crucial for stabilizing the cage structure. A relatively large HOMO-LUMO gap was found. The results of vibrational frequency analysis and molecular dynamics simulations also demonstrate that this Volleyballene molecule is exceptionally stable.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
