Related papers: The structure and magnetism of graphone
Graphene has attracted a great interest in material science due to its novel electronic structrues. Recently, magnetism discovered in graphene based systems opens the possibility of their spintronics application. This paper provides a…
Recent scanning tunneling spectroscopy (STM) experiments display images with star and ellipsoidal like features resulting from unique geometrical arrangements of a few adsorbed hydrogen atoms on graphite. Based on first-principles STM…
Graphene is the two-dimensional (2d) building block for carbon allotropes of every other dimensionality. It can be stacked into 3d graphite, rolled into 1d nanotubes, or wrapped into 0d fullerenes. Its recent discovery in free state has…
Molecular dynamics simulation is used to study thermally activated migration of hydrogen atoms in graphone, a magnetic semiconductor formed of a graphene monolayer with one side covered with hydrogen so that hydrogen atoms are adsorbed on…
Adsorption of hydrogen atoms on a single graphite sheet (graphene) has been investigated by first-principles electronic structure means, employing plane-wave based, periodic density functional theory. A reasonably large 5x5 surface unit…
We determine the stability, the geometry, the electronic and magnetic structure of hydrogen-terminated graphene-nanoribbons edges as a function of the hydrogen content of the environment by means of density functional theory.…
We have studied two interchange layer systems, (i) free standing partly hydrogenated graphene (graphone), and (ii) graphone on the Nickel (111) surface, to assess various density functional theory based computational schemes incorporating…
Molecular adsorption is pivotal in device fabrication and material synthesis for quantum technology. However, elucidating the behavior of physisorption poses technical challenges. Here graphene with ultrahigh sensitivity was utilized to…
In this work we present a fully atomistic reactive (ReaxFF force field) molecular dynamics study of the structural and dynamical aspects of the one-side hydrogenation of graphene membranes, leading to the formation of the so-called graphone…
Compressed hydrogen passes through a series of layered structures in which the layers can be viewed as distorted graphene sheets. The electronic structures of these layered structures can be understood by studying simple model systems- an…
The significant halogenation effects on the essential properties of graphene are investigated by the first-principles method. The geometric structures, electronic properties, and magnetic configurations are greatly diversified under the…
The correlation between structural distortion and emergence of magnetism in graphene containing a single vacancy was investigated using first-principles calculations based on density functional theory (DFT). Our results have shown that a…
Hydrogenated graphene, graphane, is studied on oxygen-terminated silicon dioxide substrate using ab initio calculations. A structure with hydrogenation only on one side of the graphene layer is found stable and its hydrogen configurations…
Graphene functionalization by hydrogen and fluorine has been proposed as a route to modulate its reactivity and electronic properties. However, until now, proposed systems present degradation and limited hydrogen adsorption capacity. In…
Absorption of terahertz waves by a metasurface comprising a biperiodic array of pixellated meta-atoms on top of a dielectric substrate backed by a perfect electric conductor was simulated using a commercial software, with either all or a…
We numerically and experimentally investigate graphene-based optical absorbers that exploit guided mode resonances (GMRs) achieving perfect absorption over a bandwidth of few nanometers (over the visible and near-infrared ranges) with a…
We have theoretically investigated the electronic and magnetic properties of graphene whose zigzag edges are oxidized. The alteration of these properties by adsorption of $\mathrm{H_{2}O}$ and $\mathrm{NH_3}$ molecules have been considered.…
The electrochemical hydrogenation of graphene induces a robust and reversible conductor-insulator transition, of strong interest in logic-and-memory applications. However, its mechanism remains unknown. Here we show that it proceeds as a…
A great efficacy of molecular quantum chemistry applied to basic graphene problems has been recently demonstrated by the authors when studying the formation of peculiar composites between carbon nanotubes and graphene as well as considering…
Using helium-3 atom scattering, we have studied the adsorption kinetics, the structure and the diffusional dynamics of atomic hydrogen on the surface of a graphene monolayer on Ni(111). Diffraction measurements reveal a 4$^\circ$ rotated…