Publication at Faculty of Science |
2008
Abstract
Density-functional theory calculations are presented for Sr@C-74 where C-74 is either the isolated pentagon rule (IPR) cage or two cages with a pentagon-pentagon junction. Their relative thermodynamic production yields are evaluated using the calculated
Keywords
metallofullerenes stability islands optimized syntheses Gibbs-energy evaluations saturated metal vapors carbon-based nanotechnology computed temperature development sm-containing metallofullerenes spectroscopic characterization relative concentrations endohedral metallofullerenes circular motion fullerenes ca-at-c-74 isomers la-at-c-82