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.
@article{arxiv.0905.2114,
title = {Molecular adsorption in graphene with divacancy defects},
author = {Biplab Sanyal and Olle Eriksson and Ulf Jansson and Helena Grennberg},
journal= {arXiv preprint arXiv:0905.2114},
year = {2015}
}