Oxidation of monovacancies in graphene by oxygen molecules
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. 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.
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. 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.
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. 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.
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