TY - JOUR
T1 - Oxidation of monovacancies in graphene by oxygen molecules
AU - Kaloni, Thaneshwor P.
AU - Cheng, Yingchun
AU - Faccio, R.
AU - Schwingenschlögl, Udo
N1 - KAUST Repository Item: Exported on 2020-10-01
PY - 2011/10/14
Y1 - 2011/10/14
N2 - 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.
AB - 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.
UR - http://hdl.handle.net/10754/315755
UR - http://xlink.rsc.org/?DOI=c1jm12299a
UR - http://www.scopus.com/inward/record.url?scp=80755189606&partnerID=8YFLogxK
U2 - 10.1039/c1jm12299a
DO - 10.1039/c1jm12299a
M3 - Article
SN - 0959-9428
VL - 21
SP - 18284
JO - Journal of Materials Chemistry
JF - Journal of Materials Chemistry
IS - 45
ER -