Related papers: Gold in graphene: in-plane adsorption and diffusio…

Although defects on graphene can degrade electron transport and its ability for use as a protection layer, they can also be helpful to tailor the local properties or activate new sites for particular adsorbates. Here, carbon vacancy defects…

The adsorption of ethylene molecule on neutral, anionic and cationic gold clusters consisting of up to 10 atoms has been investigated using density-functional theory. It is demonstrated that C2H4 can be adsorbed on small gold clusters in…

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…

Energetic and geometric aspects of the permeation of low-Z atoms through graphene sheets are investigated. Energy barriers and deformations are calculated via density functional theory for the permeation of H, He, Li and Be atoms at several…

Enhanced diffusion of gold atoms into silicon substrate has been studied in Au thin films of various thicknesses (2.0, 5.3, 10.9 and 27.5 nm) deposited on Si(111) and followed by irradiation with 1.5 MeV Au2+ at a flux of 6.3x10^12 ions…

The optical absorption properties of graphene wrapped dielectric particles have been investigated by using Mie scattering theory and exact multi-scattering method. It is shown that subwavelength strong absorption in infrared spectra can…

Graphene/AlGaN/GaN heterostructures are proposed to investigate the drag and two-stream instability effects. In this study, graphene grown by chemical vapor deposition was transferred from copper onto the top of the standard AlGaN/GaN…

We calculate the diffusion barrier of fluorine adatoms on doped graphene in the diluted limit using Density Functional Theory. We found that the barrier $\Delta$ strongly depends on the magnitude and character of the graphene's doping…

Density function theory calculations were carried out to clarify storage states of Lithium (Li) ions in graphene clusters. The adsorption energy, spin polarization, charge distribution, electronic gap, surface curvature and dipole momentum…

Gold is widely used as the substrate material in many graphene devices, due to its superior optoelectronic properties and chemical stability. However, there has been little experimental investigation on the optical contrast of graphene…

In this work, we adopt first-principle calculations based on density functional theory and Kinetic Monte Carlo simulations to investigate the adsorption and diffusion of lithium in bilayer graphene (BLG) as anodes in lithium-ion batteries.…

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…

In this paper some specific issues related to point defects in GaAs nanowires are addressed with the help of density functional theory calculations. These issues mainly arise from the growth of nanowires under conditions different from…

Nonlinear optical absorption of light by materials are weak due to its perturbative nature, although a strong nonlinear response is of crucial importance to applications in optical limiting and switching. Here we demonstrate experimentally…

We present a new paradigm for understanding optical absorption and hot electron dynamics experiments in graphene. Our analysis pivots on assigning proper importance to phonon assisted indirect processes and bleaching of direct processes. We…

We evaluate the electronic transmission and conductance in bilayer graphene through a finite number of potential barriers. Further, we evaluate the dispersion relation in a bilayer graphene superlattice with a periodic potential applied to…

Scanning tunneling microscope data from a dinuclear Co(II) complex adsorbed on Au(111) are analysed using density functional theory calculations. We find that the interaction with the substrate substantially changes the geometry of the…

We examine the aggregation behavior of AuNPs of different sizes on graphene as function of temperature using molecular dynamic simulations with Reax Force Field (ReaxFF). In addition, the consequences of such aggregation on the morphology…

We study the temperature-dependent optical properties of gold over a broad energy spectrum covering photon energies below and above the interband threshold. We apply a semi-analytical Drude-Lorentz model with temperature-dependent…

We investigate and discuss how hydrogen behaves at the edges of a graphite sheet, in particular the armchair edge. Our density functional theory-based calculations results show that, in contrast to the zigzag edge [cf., e-J. Surf. Sci.…