Abstract
Density-functional theory calculations are presented for La@C-74, where C-74 is either the IPR (isolated pentagon rule) cage or two cages with a pentagon-pentagon junction. Their relative thermodynamic production yields are evaluated using the calculated
Keywords
metallofullerenes DFT computations stability islands optimized syntheses Gibbs-energy evaluations nanoscience computed temperature development sm-containing metallofullerenes spectroscopic characterization relative concentrations endohedral metallofullerenes circular motion fullerenes ca-at-c-74 stabilities c-74