659 citations · 983 across the 14 of their papers we have counts for
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Oxygen adsorption effect on magnetic properties of graphite
D. W. Boukhvalov, S. Moehlecke, R. R. da Silva +1
Both experimental and theoretical studies of the magnetic properties of micrographite and nanographite indicate a crucial role of the partial oxidation of graphitic zigzag edges in…
Tuneable molecular doping of corrugated graphene
D. W. Boukhvalov
Density functional theory (DFT) modeling of the physisorption of four different types of molecules (toluene, bromine dimmer, water and nitrogen dioxide) over and above graphene rip…
Modeling of hydrogen and hydroxyl group migration on graphene
D. W. Boukhvalov
Density functional calculations of optimized geometries for the migration of single hydrogen and hydroxyl groups on graphene are performed. It is shown that the migration energy ba…
Stable antiferromagnetic graphone
D. W. Boukhvalov
Density functional modeling of atomic structure and calculation of electronic structure of one-side one-sublattice functionalized graphene (graphone) are performed for hydrogen and…
A new route towards uniformly functionalized single-layer graphene
D. W. Boukhvalov, M. I. Katsnelson
It is shown, by DFT calculations, that the uniform functionalization of upper layer of graphite by hydrogen or fluorine does not change essentially its bonding energy with the unde…