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The adsorption of fluorine, chlorine, bromine, and iodine diatomic moleculeson graphene has been investigated using density functional theory with takinginto account nonlocal correlation effects by means of vdW-DF approach. It isshown that the van der Waals interaction plays a crucial role in the formationof chemical bonding between graphene and halogen molecules, and is thereforeimportant for a proper description of adsorption in this system. In-planeorientation of the molecules has been found to be more stable than theorientation perpendicular to the graphene layer. In the cases of F$_2$, Br$_2$and I$_2$ we also found an ionic contribution to the binding energy, slowlyvanishing with distance. Analysis of the electronic structure shows that ionicinteraction arises due to the charge transfer from graphene to the molecules.Furthermore, we found that the increase of impurity concentration leads to theconduction band formation in graphene due to interaction between halogenmolecules. In addition, graphite intercalation by halogen molecules has beeninvestigated. In the presence of halogen molecules the binding between graphitelayers becomes significantly weaker, which is in accordance with the results ofrecent experiments on sonochemical exfoliation of intercalated graphite.

Adsorption of diatomic halogen molecules on graphene: A van der Waals density functional study