DFT Investigation of Adsorption of F2 Molecule on Pristine and defected Graphene

We investigated fluorine adsorption on the pristine, double vacancy defected graphenes by using densityfunctional at B3LYP level of theory and 6–31G (d) as a basis set calculations in terms of geometric, energetic andelectronic properties. These processes also significantly change the electronic properties of complex by decreasing itsHOMO/LUMO energy gap and increasing the work function. The results were determined by comparing the defectgraphene with pure graphene showed that the graphene with defect is suitable than pure graphene for adsorption ofselected halogen. We believe that the obtained results may be helpful in several fields of study such as sensors,catalysts, and field emission investigations.

Keywords:

fluorine , double vacancy , halogen