Large fullerenes stabilized by encapsulation of metallic clusters

摘要

Structures are proposed for six endohedral metallofullerenes with large carbon cages ((from C_(92) to C_(100)) on the basis of sizeable (LUMO-4)-(LUMO-3) gap and the formal transfer of six electrons to the cages.Endohedral metallofullerenes (EMFs), i.e. fullerenes that contain metal clusters in their interior, have attracted special interest during past years due to their unique properties that are important for potential applications in biomedicine and nanomaterials sciences.