Stability calculations for Eu@C₇₄ isomers

Abstract

Abstract Density functional theory (DFT) calculations are reported for Eu@C 74 , where the considered C 74 cage is either the IPR (isolated pentagon rule) species or two cages with a pentagon–pentagon junction. Their relative thermodynamic production yields are evaluated using the DFT calculated terms and it is shown that the IPR‐based Eu@C 74 endohedral prevails at relevant temperatures in agreement with observation, however, isolation of a minor isomer should be possible.