Issue 45, 2011
From the journal:

Journal of Materials Chemistry

Oxidation of monovacancies in graphene by oxygen molecules

T. P. Kaloni,a   Y. C. Cheng,a   R. Facciob  and  U. Schwingenschlögl*a  

* Corresponding authors

a PSE Division, KAUST, Thuwal, Kingdom of Saudi Arabia
E-mail: udo.schwingenschlogl@kaust.edu.sa

b Crystallography, Solid State and Materials Laboratory (Cryssmat-Lab), DETEMA, Facultad de Química, Universidad de la República, Gral. Flores 2124, P.O. Box 1157, Cno. Aparicio Saravia s/n, Pando, Canelones, Uruguay

Abstract

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.

Graphical abstract: Oxidation of monovacancies in graphene by oxygen molecules

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Article information

DOI
https://doi.org/10.1039/C1JM12299A
Article type
Paper
Submitted
23 May 2011
Accepted
15 Aug 2011
First published
14 Oct 2011

J. Mater. Chem., 2011,21, 18284-18288

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Oxidation of monovacancies in graphene by oxygen molecules

T. P. Kaloni, Y. C. Cheng, R. Faccio and U. Schwingenschlögl, J. Mater. Chem., 2011, 21, 18284 DOI: 10.1039/C1JM12299A

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