Re12C80: A pentagonal hexecontahedron molecule

Abstract

Based on density-functional theory calculations, a polyhedron molecule, Re12C80 cage, was proposed and showed topological analogy to Catalan pentagonal hexecontahedron. The geometric topology of Re12C80 molecule retains integrity when the effective temperature is up to 782 K. Its electronic structure shows that for the carbon atom there is the feature of sp2-like hybrid orbital, and for the rhenium atom there presents d orbital characteristics. The large hollow space for Re12C80 cage can be useful to encapsulate other atoms or small molecules. The proposal of Re12C80 molecular structure can help to enrich and expand the types of highly symmetric polyhedral molecules.