Molecular adsorption in defected graphene with divacancy defects
2009 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 79, no 11, 113409- p.Article in journal (Refereed) Published
We have investigated theoretically the adsorption of molecules onto graphene with divacancy defects. Using ab initio density-functional calculations, we have found that O-2, CO, N-2, B-2, 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 the presence of CO and N-2 molecules has been found with a large density of states in the vicinity of the Fermi level suggesting an increase in the conductivity. The adsorption of N-2 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.
Place, publisher, year, edition, pages
The American Physical Society , 2009. Vol. 79, no 11, 113409- p.
ab initio calculations, adsorbed layers, adsorption, boron, carbon compounds, density functional theory, electrical conductivity, electronic density of states, Fermi level, graphene, hydrogen compounds, nanostructured materials, nitrogen, oxygen, vacancies (crystal)
IdentifiersURN: urn:nbn:se:uu:diva-112361DOI: 10.1103/PhysRevB.79.113409ISI: 000264768900023OAI: oai:DiVA.org:uu-112361DiVA: diva2:285983