Stability Computations for Isomers of La@Cn (n = 72, 74, 76)

Abstract

Density-functional theory calculations are presented for low-energy La@C72, La@C74 and La@C76 isomers with IPR (isolated pentagon rule) and non-IPR cages. The relative isomeric production yields at high temperatures are evaluated using the calculated terms, and the relationships to observations are discussed.

Keywords

• metallofullerenes
• DFT computations
• isomeric stabilities
• Gibbs-energy evaluations
• IPR and non-IPR fullerene cages