Related papers: Novel substrates for Helium adsorption: Graphane a…
The adsorption of fluorine, chlorine, bromine, and iodine diatomic molecules on graphene has been investigated using density functional theory with taking into account nonlocal correlation effects by means of vdW-DF approach. It is shown…
The adsorption and diffusion of F2 molecules on pristine graphene have been studied using first-principles calculations. For the diffusion of F2 from molecular state in gas phase to the dissociative adsorption state on graphene surface, a…
Methane, the primary constituent of natural gas, binds too weakly to nanostructured carbons to meet the targets set for on-board vehicular storage to be viable. We show, using density functional theory calculations, that replacing graphene…
Graphene and its heterostructures exhibit interesting electronic properties and are explored for quantum spin Hall effect(QSHE) and magnetism based device applications. In present work, we propose a heterostructure of graphene encapsulated…
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…
We present theoretical calculations for the absorption properties of protein-coated gold nanoparticles on graphene and graphite substrates. As the substrate is far away from nanoparticles, numerical results show that the number of protein…
Monolayer graphene absorbs 2.3 percent of the incident visible light. This 'small' absorption has been used to emphasize the visual transparency of graphene, but it in fact means that multilayer graphene absorbs a sizable fraction of…
We give the results of density functional calculations for graphene with a widely varying fluorine adsorptions. We give a systematic analysis of the adsorption energies, lattice constants, bulk modulus, bandgap openings, and magnetic…
Motivated by a recent experiment reporting on the possible application of graphene as sensors, we calculate transport properties of 2D graphene monolayers in the presence of adsorbed molecules. We find that the adsorbed molecules, acting as…
Graphene has exceptional optical, mechanical and electrical properties, making it an emerging material for novel optoelectronics, photonics and for flexible transparent electrode applications. However, the relatively high sheet resistance…
The ability of atomic hydrogen to chemisorb on graphene makes the latter a promising material for hydrogen storage. Based on scanning tunneling microscopy techniques, we report on site-selective adsorption of atomic hydrogen on convexly…
Graphene has emerged as a novel platform for opto-electronic applications and photodetector, but the inefficient conversion from light to current has so far been an important roadblock. The main challenge has been to increase the light…
We investigate by Monte Carlo simulations the structure, energetics and superfluid properties of thin helium-four films (up to four layers) on a glass substrate, at low temperature. The first adsorbed layer is found to be solid and "inert",…
Graphene is considered a promising candidate to replace conventional transparent conductors due to its low opacity, high carrier mobility and flexible structure. Multi-layer graphene or stacked single layer graphenes have been investigated…
We studied the interaction between a single hydrogen atom and a single graphene using classical molecular dynamics simulation with modified Brenner REBO potential. Three interactions, which are adsorption, reflection, penetration, were…
We show that it is possible to prepare and identify ultra--thin sheets of graphene on crystalline substrates such as SrTiO$_3$, TiO$_2$, Al$_2$O$_3$ and CaF$_2$ by standard techniques (mechanical exfoliation, optical and atomic force…
Flexible graphite (FG) with 1 - 1.2 g/cm$^3$ density is employed as beam energy absorber material in the CERN's Large Hadron Collider (LHC) beam dumping system. However, the increase of energy deposited expected for new HL-LHC…
Heterostructures involving graphene and bismuth, with their ability to absorb light over a very wide energy range, are of interest for engineering next-generation opto-electronics. Critical to the technological application of such…
Porous nanocarbon materials are seen as potential excellent materials for hydrogen storage due to their high surface area, excellent cycling stability and favorable kinetics. This study employs Density Functional Theory (DFT) simulations to…
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…