Stability computations for isomers of La@C n (n = 72, 74, 76)

Abstract

Density-functional theory calculations are presented for low-energy La@C 72, La@C 74 and La@C 76 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. © 2012 by the authors.