%0 Journal Article
%T Molecular adsorption in graphene with divacancy defects
%A Biplab Sanyal
%A Olle Eriksson
%A Ulf Jansson
%A Helena Grennberg
%J Physics
%D 2009
%I arXiv
%R 10.1103/PhysRevB.79.113409
%X We have investigated theoretically the adsorption of molecules onto graphene with divacancy defects. Using ab-initio density functional calculations, we have found that O2, CO, N2, B2 and H2O molecules all interact strongly with a divacancy in a graphene layer. Along with a complex geometry of the molecule-graphene bonding, metallic behavior of the graphene layer in presence of CO and N2 molecules have been found with a large density of states in the vicinity of the Fermi level suggesting an increase in the conductivity. The adsorption of N2 is particularly interesting since the N atoms dissociate in the vicinity of the defects, and take the place where the missing C atoms of the divacancy used to sit. In this way, the defected graphene structure is healed geometrically, and at the same time doped with electron states.
%U http://arxiv.org/abs/0905.2114v1