Sc20C60: A Volleyballene

TL;DR

This paper reports the discovery and analysis of a highly stable, volleyball-shaped Sc20C60 molecular cage with unique electronic properties, expanding the understanding of stable fullerene-like structures.

Contribution

It introduces a novel, stable Sc20C60 volleyballene structure with detailed electronic and stability analysis, not previously reported.

Findings

The structure has Th symmetry and a volleyball shape.

It exhibits a large HOMO-LUMO gap indicating stability.

Vibrational and molecular dynamics confirm its stability.

Abstract

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 {\pi} 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.