659 citations · 983 across the 14 of their papers we have counts for
13 papers
Atomic and electronic structure of a copper/graphene interface as prepared and 1.5 years after
D. W. Boukhvalov, P. F. Bazylewski, A. I. Kukharenko +6
We report the results of X-ray spectroscopy and Raman measurements of as-prepared graphene on a high quality copper surface and the same materials after 1.5 years under different c…
Absence of stable atomic structure in fluorinated graphene
Danil W. Boukhvalov
Based on the results of first-principles calculations we demonstrate that significant distortion of graphene sheets caused by adsorption of fluorine atoms leads to the formation of…
Oxidation of graphite surface: the role of water
D. W. Boukhvalov
Based on density functional calculations, we demonstrate a significant difference in oxidation patterns between graphene and graphite and the formation of defects after oxidation.…
First-principles modeling of the polycyclic aromatic hydrocarbons reduction
D. W. Boukhvalov, X. Feng, K. Müllen
Density functional theory modelling of the reduction of realistic nanographene molecules (C42H18, C48H18 and C60H24) by molecular hydrogen evidences for the presence of limits in t…
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…
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…