Oxidation of monovacancies in graphene by oxygen molecules | Zendy

T. P. Kaloni | Zendy; Yingchun Cheng | Zendy; Ricardo Faccio | Zendy; Udo Schwingenschlögl | Zendy

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Oxidation of monovacancies in graphene by oxygen molecules

Author(s) -

T. P. Kaloni,

Yingchun Cheng,

Ricardo Faccio,

Udo Schwingenschlögl

Publication year - 2011

Publication title -

journal of materials chemistry

Language(s) - English

Resource type - Journals

eISSN - 1364-5501

pISSN - 0959-9428

DOI - 10.1039/c1jm12299a

Subject(s) - graphene , dangling bond , molecule , oxygen , chemical physics , adsorption , molecular oxygen , carbon fibers , materials science , chemistry , nanotechnology , optoelectronics , organic chemistry , silicon , composite number , composite material

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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