相关论文: Gold in graphene: in-plane adsorption and diffusio…

An analytical method for diffraction of a plane electromagnetic wave at periodically-modulated graphene sheet is presented. Both interface corrugation and periodical change in the optical conductivity are considered. Explicit expressions…

Calculations of the diffusion of a Au adatom on the dimer reconstructed Si(100)-2x1 surface reveal an interesting mechanism that differs significantly from a direct path between optimal binding sites, which are located in between dimer…

The interaction between protons and graphene is attracting a large interest due to recent experiments showing that these charged species permeate through the 2D material following a low barrier (~ 0.8 eV) activated process. A possible…

Spin-orbit splitting in graphene on Ni, Au, or Ag (111) substrates was examined on the basis of density-functional theory. Graphene grown on the three metals was found to have Rashba splitting of a few or several tens of meV. The strong…

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…

We present a combined experimental and theoretical study of the self-diffusion of ammonia on exfoliated graphite. Using neutron time-of-flight spectroscopy we are able to resolve the ultrafast diffusion process of adsorbed ammonia, NH$_3$,…

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…

We study why gold forms planar and cage-like clusters while copper and silver do not. We use density functional theory and norm-conserving pseudo-potentials with and without a scalar relativistic component. For the exchange-correlation…

A promising material for hydrogen storage at room temperature-Al doped graphene was proposed theoretically by using density functional theory calculation. Hydrogen storage capacity of 5.13 wt% was predicted at T = 300 K and P = 0.1 Gpa with…

We report that gold thermally deposited onto n-layer graphenes interacts differently with these substrates depending on the number layer, indicating the different surface properties of graphenes. This results in thickness-dependent…

Diffusion Monte Carlo (DMC) calculations were performed for an accurate description of the nature of the O$_2$ adsorption on a single layer graphene. We investigated the stable orientation of O$_2$ at a specific adsorption site as well as…

Making devices with graphene necessarily involves making contacts with metals. We use density functional theory to study how graphene is doped by adsorption on metal substrates and find that weak bonding on Al, Ag, Cu, Au and Pt, while…

This paper reviews the theoretical work undertaken using density functional theory (DFT) to explore graphene's interactions with its surroundings. We look at the impact of substrates, gate dielectrics and edge effects on the properties of…

We present a joint theory-experiment study on the transmission/absorption saturation after ultrafast pulse excitation in graphene. We reveal an unconventional double-bended saturation behavior: Both bendings separately follow the standard…

Diffusion and drift of a graphene flake on a graphite surface are analyzed. A potential energy relief of the graphene flake is computed using ab initio and empirical calculations. Based on the analysis of this relief, different mechanisms…

We have investigated electron dynamics in top gated graphene by measuring the gate admittance of a diffusive graphene capacitor in a broad frequency range as a function of carrier density. The density of states, conductivity and diffusion…

The diffusive motion of metal nanoparticles Au and Ag on monolayer and between bilayer heterostructures of transition metal dichalcogenides and graphene are investigated in the framework of density functional theory. We found that the…

Optical properties of graphene are explored by using the generalized tight-binding model. The main features of spectral structures, the form, frequency, number and intensity, are greatly enriched by the complex relationship among the…

We apply Density Functional Theory (DFT) and the DFT+U technique to study the adsorption of transition metal porphine molecules on atomistically flat Au(111) surfaces. DFT calculations using the Perdew-Burke-Ernzerhof (PBE) exchange…

Ab initio molecular dynamics simulations are employed to investigate the dominant migration mechanism of the gallium vacancy in gaas as well as to assess its free energy of formation and the rate constant of gallium self-diffusion. our…