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Keywords:

  • ab initio calculations;
  • functionalization;
  • graphene;
  • magnetic properties;
  • strain

Abstract

An enhancement of the chemical activity of graphene is evidenced by first-principles modelling of the chemisorption of hydrogen, fluorine, oxygen and hydroxyl groups on strained graphene. For the case of negative strain or compression, chemisorption of the single hydrogen, fluorine or hydroxyl group is energetically more favourable than those of their pairs on different sublattices. This behaviour stabilizes the magnetism caused by the chemisorption being against its destruction by the pair formations. Initially flat, compressed graphene is shown to buckle spontaneously right after chemisorption of single adatoms. Unlike hydrogenation or fluorination, the oxidation process turns from the endothermic to exothermic for all types of the strain and depends on the direction of applied strains. Such properties will be useful in designing graphene devices utilizing functionalization as well as mechanical strains.