257 citations · 1.3k across the 35 of their papers we have counts for
35 papers
Hydrogen dynamics on defective monolayer graphene
Carlos P. Herrero, Jose A. Verges, Rafael Ramirez
The hydrogen dynamics on a graphene sheet is studied in the presence of carbon vacancies. We analyze the motion of atomic H by means of molecular dynamics (MD) simulations, using a…
Electron enrichment of zigzag edges of armchair-oriented graphene nano-ribbons increases their stability and induces pinning of Fermi level
E. Louis, E. San-Fabian, G. Chiappe +1
Zigzag edges of neutral armchair-oriented Graphene Nano-Ribbons show states strongly localized at those edges. They behave as free radicals that can capture electrons during proces…
The role of potassium orbitals in the metallic behavior of K3picene
G. Chiappe, E. Louis, A. Guijarro +2
Detailed electronic structure calculations of picene clusters doped by potassium modeling the crystalline K3picene structure show that while two electrons are completely transferre…
Hydrogen on graphene under stress: Molecular dissociation and gap opening
Hayley McKay, David J. Wales, S. J. Jenkins +2
Density functional calculations are employed to study the molecular dissociation of hydrogen on graphene, the diffusion of chemisorbed atomic species, and the electronic properties…
Trapping of electrons near chemisorbed hydrogen on graphene
J. A. Verges, P. L. de Andres
Chemical adsorption of atomic hydrogen on a negatively charged single layer graphene sheet has been analyzed with ab-initio Density Functional Theory calculations. We have simulate…
Magnetic molecules created by hydrogenation of Polycyclic Aromatic Hydrocarbons
J. A. Verges, G. Chiappe, E. Louis +2
Present routes to produce magnetic organic-based materials adopt a common strategy: the use of magnetic species (atoms, polyradicals, etc.) as building blocks. We explore an altern…