332 citations · 891 across the 9 of their papers we have counts for
9 papers
Structure and stability of hydrogenated carbon atom vacancies in graphene
M. Casartelli, S. Casolo, G. F. Tantardini +1
Adsorption of hydrogen atoms to a carbon atom vacancy in graphene is investigated by means of periodic \emph{first principles} calculations, up to the fully hydrogenated state wher…
Atomic-scale characterization of nitrogen-doped graphite: Effects of dopant nitrogen on the local electronic structure of the surrounding carbon atoms
Takahiro Kondo, Simone Casolo, Tetsuya Suzuki +8
We report the local atomic and electronic structure of a nitrogen-doped graphite surface by scanning tunnelling microscopy, scanning tunnelling spectroscopy, X-ray photoelectron sp…
Few simple rules governing hydrogenation of graphene dots
Matteo Bonfanti, Simone Casolo, Gian Franco Tantardini +2
We investigated binding of hydrogen atoms to small Polycyclic Aromatic Hydrocarbons (PAHs) - i.e. graphene dots with hydrogen-terminated edges - using density functional theory and…
The effect of atomic-scale defects and dopants on graphene electronic structure
Rocco Martinazzo, Simone Casolo, Gian Franco Tantardini
Graphene, being one-atom thick, is extremely sensitive to the presence of adsorbed atoms and molecules and, more generally, to defects such as vacancies, holes and/or substitutiona…
Band engineering in graphene with superlattices of substitutional defects
Simone Casolo, Rocco Martinazzo, Gian Franco Tantardini
We investigate graphene superlattices of nitrogen and boron substitutional defects and by using symmetry arguments and electronic structure calculations we show how such superlatti…
Role of the self-interaction error in studying chemisorption on graphene from first-principles
Simone Casolo, Espen Flage-Larsen, Ole Martin Løvvik +2
Adsorption of gaseous species, and in particular of hydrogen atoms, on graphene is an important process for the chemistry of this material. At the equilibrium geometry, the H atom…