TY - JOUR
T1 - Domain formation on oxidized graphene
AU - Topsakal, M.
AU - Ciraci, S.
PY - 2012/11/1
Y1 - 2012/11/1
N2 - Using first-principles calculations within density functional theory, we demonstrate that the adsorption of a 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 the highest charge density and, consequently, they have the 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 the 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 conclude that oxygen adatoms on graphene can not desorb easily without the influence of external agents.
AB - Using first-principles calculations within density functional theory, we demonstrate that the adsorption of a 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 the highest charge density and, consequently, they have the 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 the 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 conclude that oxygen adatoms on graphene can not desorb easily without the influence of external agents.
UR - http://www.scopus.com/inward/record.url?scp=84869010204&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=84869010204&partnerID=8YFLogxK
U2 - 10.1103/PhysRevB.86.205402
DO - 10.1103/PhysRevB.86.205402
M3 - Article
AN - SCOPUS:84869010204
SN - 1098-0121
VL - 86
JO - Physical Review B - Condensed Matter and Materials Physics
JF - Physical Review B - Condensed Matter and Materials Physics
IS - 20
M1 - 205402
ER -