Related papers: Molecular hydrogen in graphite: A path-integral si…
It has been reported that graphite hosts room temperature superconductivity. Here we provide new results that confirm these claims on different samples of highly oriented pyrolytic graphite (HOPG) and commercial flexible graphite gaskets…
The smearing of the graphene/graphane interface due to the thermally activated migration of hydrogen atoms is studied by the molecular dynamics method. Contrary to expectations, it is found that the fast spontaneous regeneration of this…
Hydrogen is one of the few molecules which has been incarcerated in the molecular cage of C$_{60}$ and forms endohedral supramolecular complex H$_2$@C$_{60}$. In this confinement hydrogen acquires new properties. Its translational motion…
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…
We have used calculations based on density functional theory to investigate the energetics of hydrogen absorption in calcium-intercalated graphites. We focus particularly on the absorption energy and the stability of the hydrogenated…
We present a density functional theory study of low density bromination of graphene and graphite, finding significantly different behaviour in these two materials. On graphene we find a new Br2 form where the molecule sits perpendicular to…
The effect of surface atom vibrations for H$_2$ scattering from a Cu(111) surface at different temperatures is being investigated for hydrogen molecules in their rovibrational ground state ($v$=0, $j$=0). We assume weakly correlated…
$^{13}$CO molecules are intercalated under a single layer graphene film on Ru(0001) and interrogated with helium low energy ion scattering. Single scattering is used to determine the mass distribution of atomic species visible to the ion…
This paper presents a theoretical and experimental investigation of photon diffusion in highly absorbing microscale graphite. An Nd:YAG continuous wave (CW) laser is used to heat the graphite samples with thicknesses of 40 microns and 100…
We use high signal-to-noise ratio, high-resolution VLT-UVES data of Q J0643-5041 amounting to a total of more than 23 hours exposure time and fit the neutral hydrogen, metals and H2 absorption features with multiple-component Voigt…
Adsorption of ortho-deuterium and para-hydrogen films on a graphite substrate, pre-plated with a single atomic layer of krypton, is studied theoretically by means of quantum Monte Carlo simulations at low temperature. Our model explicitly…
The difficult intercalation of sodium (Na) into graphite is studied by systematic and long-time investigations (of up to 2 years) using highly oriented pyrolytic graphite (HOPG). By studying chemical insertion of solid, liquid and gaseous…
We have investigated theoretically the adsorption of molecules onto graphene with divacancy defects. Using ab-initio density functional calculations, we have found that O2, CO, N2, B2 and H2O molecules all interact strongly with a divacancy…
We have examined the interfacial thermal conductance {\sigma}int of single and multi-layer graphene samples prepared on fused SiO2 substrates by mechanical exfoliation of graphite. By using an ultrafast optical pump pulse and monitoring the…
Room temperature simulations of graphene have been performed as a function of the mechanical tension of the layer. Finite-size effects are accurately reproduced by an acoustic dispersion law for the out-of-plane vibrations that, in the…
The thermodynamic, kinetic and magnetic properties of the hydrogen monomer on doped graphene layers were studied by ab initio simulations. Electron doping was found to heighten the diffusion potential barrier, while hole doping lowers it.…
Magneto-Raman scattering experiments from the surface of graphite reveal novel features associated to purely electronic excitations which are observed in addition to phonon-mediated resonances. Graphene-like and graphite domains are…
Thermal ripples of graphene are well understood at room temperature, but their quantum counterparts at low temperatures are still in need of a realistic quantitative description. Here we present atomistic path-integral Monte Carlo…
We have studied dense hydrogen and deuterium experimentally up to 320 GPa and using ab initio molecular dynamic (MD) simulations up to 370 GPa between 250 and 300 K. Raman and optical absorption spectra show significant anharmonic and…
Two different types of experiments were performed. In the first experiment, we studied the low-temperature condensation of vaporized graphite inside bulk liquid helium, while in the second experiment, we studied the condensation of single…