659 citations · 983 across the 14 of their papers we have counts for
7 papers · 1 filter
Modelling of epitaxial graphene functionalization
D. W. Boukhvalov
A new model for graphene, epitaxially grown on silicon carbide is proposed. Density functional theory modelling of epitaxial graphene functionalization by hydrogen, fluorine and ph…
Repair of magnetism in oxidized graphene nanoribbons
D. W. Boukhvalov
Novel route for the establishing of magnetism in realistic oxidized graphene nanoribbons is proposed. Modelling of the migration of hydroxyl groups from central part to the zig-zag…
Synthesis and magnetic properties of Mn12-based single molecular magnets with benzene and pentafluorobenzene carboxylate ligands
V. S. Zagaynova, T. L. Makarova, N. G. Spitsina +1
We report on the synthesis and magnetic properties of Mn12-based single molecular magnets (SMMs) with benzene and pentafluorobenzene carboxylate ligands. The changes in ligand stru…
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…