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Keywords:

  • aromaticity;
  • computational chemistry;
  • endohedral metallofullerenes;
  • fullerenes;
  • maximum aromaticity criterion
Thumbnail image of graphical abstract

Encapsulating! The encapsulation of metal clusters in endohedral metallofullerenes takes place in cages that, in most cases, are far from being the most stable isomer in the corresponding hollow fullerenes. In contrast to previous proposals, new results indicate that it is the maximum aromaticity criterion that determines the most suitable hosting cages.