Theoretical study of the interaction between molecular hydrogen and [MC60]+ complexes

Abstract

In this work we present a density functional theory study of the interaction between a positively charged exohedral metallofullerene and several hydrogen molecules. For this purpose we have chosen Li⁺, Ti⁺, V⁺ and Cu⁺ as the metal cations, since they represent a good sample of ionic or covalent interactions with the carbon cage. We have found that the interaction between the hydrogen molecules and the metal cation strongly depends on the type of interaction between the metal cation and the fullerene. Furthermore, the hydrogen saturation around the metal is also determined by the nature of the metal.