Berlin 2012 – scientific programme

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MM: Fachverband Metall- und Materialphysik

MM 17: Poster Session

MM 17.1: Poster

Monday, March 26, 2012, 17:00–19:00, Poster B

(contribution withdrawn, duplicate of O 34.1) Oxidation of monovacancies in graphene by oxygen molecules — Thaneshwor Kaloni, Yingchun Cheng, and •Udo Schwingenschlogl — 4700 King Abdullah University of Science and Technology Thuwal 23955-6900

We study the oxidation of monovacancies in graphene by oxygen molecules using first principles calculations. In particular, we address the local magnetic moments which develop at monovacancies and show that they remain intact when a molecule is adsorbed such that the dangling carbon bonds are not fully saturated. The observed value of magnetic moment is 1.35 Bohr Magneton for monovacancy and it becomes 1.86 Bohr Magneton by oxygen adsorption on monovacancy in graphene. However, the lowest energy configuration does not maintain dangling bonds and is found to be semiconducting. Our data can explain the experimentally observed behavior of graphene under exposure to an oxygen plasma.