title: Sc20C60: a volleyballene.
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.
authors.affiliation: Department of Physics and Hebei Advanced Thin Film Laboratory, Hebei Normal University, Shijiazhuang 050024, Hebei, China. yliu@hebtu.edu.cn and State Key Laboratory for Superlattices and Microstructures, Institute of Semiconductors, Beijing 100083, China.
authors.forename: Jing
authors.initials: J
authors.lastname: Wang
authors.affiliation: Department of Physics and Hebei Advanced Thin Film Laboratory, Hebei Normal University, Shijiazhuang 050024, Hebei, China. yliu@hebtu.edu.cn.
authors.forename: Hong-Man
authors.initials: HM
authors.lastname: Ma
authors.affiliation: Department of Physics and Hebei Advanced Thin Film Laboratory, Hebei Normal University, Shijiazhuang 050024, Hebei, China. yliu@hebtu.edu.cn and National Key Laboratory for Materials Simulation and Design, Beijing 100083, China.
authors.forename: Ying
authors.initials: Y
authors.lastname: Liu