Document Type


Original Publication Date


Journal/Book/Conference Title

Physical Review B





DOI of Original Publication



Originally published by the American Physical Society at:

Date of Submission

April 2015


First-principles electronic structure calculations based on spin-polarized density functional theory were carried out to study the adsorption of oxygen-containing functional groups -OH, -CHO, and -COOH on a two-dimensional (2D) infinite graphene sheet without edge states and defects. We find that the energy gain of adsorption can be significantly improved when the graphene sheet is supported via a point contact, a prototype for graphene sheet supported by catalysts, nanoparticles or nanopillars, or a surface with steps, edges, adatoms, or defects. This was modeled by placing a single atom of Fe, Co, and Ni under the graphene surface. Thus supported graphene not only becomes magnetic, but the carbon atoms in contact with the metal atoms become chemically more active as well. The use of point contact support to improve adsorption has advantages over that of introducing defects: (1) It does not destroy the intrinsic 2D geometry of the graphene sheet. (2) Patterned structures can be created by tailoring the position of the metal atoms supporting the graphene sheet. (3) The geometry distortion created by point contact can be made more uniform and lead to better adsorption energies. (4) Reduction of the work function of supported graphene makes the manipulation of electrons more flexible and controllable in tuning their electronic structure and magnetic properties.


Wang, Q., Ye, D.X., Kawazoe, Y., et al. Adsorption of oxygen-containing functional groups on free and supported graphene using point contact. Physical Review B, 85, 085404 (2012). Copyright © 2012 American Physical Society.

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