TY - JOUR
T1 - Unraveling the Oxidation of a Graphitic Lattice: Structure Determination of Oxygen Clusters
AU - Vahdat, Mohammad tohidi
AU - Li, Shaoxian
AU - Huang, Shiqi
AU - Pignedoli, Carlo a.
AU - Marzari, Nicola
AU - Agrawal, Kumar varoon
PY - 2023/10/18
Y1 - 2023/10/18
N2 - Unraveling the oxidation of graphitic lattice is of great interest for atomic-scale lattice manipulation. Herein, we build epoxy cluster, atom by atom, using Van der Waals’ density-functional theory aided by Clar’s aromatic π-sextet rule. We predict the formation of cyclic epoxy trimers and its linear chains propagating along the armchair direction of the lattice to minimize the system’s energy. Using low-temperature scanning tunneling microscopy on oxidized graphitic lattice, we identify linear chains as bright features that have a threefold symmetry, and which exclusively run along the armchair direction of the lattice confirming the theoretical predictions.
AB - Unraveling the oxidation of graphitic lattice is of great interest for atomic-scale lattice manipulation. Herein, we build epoxy cluster, atom by atom, using Van der Waals’ density-functional theory aided by Clar’s aromatic π-sextet rule. We predict the formation of cyclic epoxy trimers and its linear chains propagating along the armchair direction of the lattice to minimize the system’s energy. Using low-temperature scanning tunneling microscopy on oxidized graphitic lattice, we identify linear chains as bright features that have a threefold symmetry, and which exclusively run along the armchair direction of the lattice confirming the theoretical predictions.
U2 - 10.1103/PhysRevLett.131.168001
DO - 10.1103/PhysRevLett.131.168001
M3 - Article
SN - 0031-9007
VL - 131
JO - Physical Review Letters
JF - Physical Review Letters
IS - 16
ER -