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Domain formation on oxidized graphene
Using first-principles calculations within density functional theory we
demonstrate that the adsorption of single oxygen atom results in significant
electron transfer from graphene to oxygen. This strongly disturbs the charge
landscape of the C-C bonds at the proximity. Additional oxygen atoms adsorbing
to graphene prefer always the C-C bonds having highest charge density and
consequently they have tendency to form domain structure. While oxygen
adsorption to one side of graphene ends with significant buckling, the
adsorption to both sides with similar domain pattern is favored. The binding
energy displays an oscillatory variation and the band gap widens with
increasing oxygen coverage. While a single oxygen atom migrates over the C-C
bonds on graphene surface, a repulsive interaction prevents two oxygen adatoms
from forming an oxygen molecule. Our first-principles study together with
finite temperature ab-initio molecular dynamics calculations concludes that
oxygen adatoms on graphene cannot desorb easily without influence of external
agents.Comment: under revie
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