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

First-principles plane wave calculations predict that Li can be adsorbed on graphene forming a uniform and stable coverage on both sides. A significant part of the electronic charge of the Li-$2s$ orbital is donated to graphene and is…

The electronic structure of pentacene decorated with dipole groups (d-pentacene) and adsorbed onto a graphene substrate has been studied within the density functional theory. Three reference configurations have been considered, namely the…

Graphene and other two-dimensional materials display remarkable optical properties, including a simple light transparency of $T \approx 1 - \pi \alpha$ for light in the visible region. Most theoretical rationalizations of this "universal"…

We have performed a density functional study of graphene adsorbed on Au(111) surface using both a local density approximation and a semiempirical van der Waals approach proposed by Grimme, known as the DFT-D2 method. Graphene physisorbed on…

Graphynes are 2D porous structures deriving from graphene featuring triangular and regularly distributed subnanometer pores, which may be exploited to host small gaseous species. First principles adsorption energies of molecular hydrogen…

Graphene, a single infinite, planar, sheet of graphite, has the same dielectric resonances as bulk graphite, but solid state theory indicates that its features are about half as wide. Based on this theory, the dielectric functions of mono-…

Graphene as a zero-bandgap semiconductor is an ideal model structure to study the carrier relaxation channels, which are inefficient in conventional semiconductors. In particular, it is of fundamental interest to address the question…

The electromagnetic response of graphene in a magnetic field is studied, with particular emphasis on the quantum features of its ground state (vacuum). The graphene vacuum, unlike in conventional quantum Hall systems, is a dielectric medium…

The phonon dispersions of monolayer and few-layer graphene (AB bilayer, ABA and ABC trilayers) are investigated using the density-functional perturbation theory (DFPT). Compared with the monolayer, the optical phonon $E_{2g}$ mode at…

We argue, for a wide class of systems including graphene, that in the low temperature, high density, large separation and strong screening limits the drag resistivity behaves as d^{-4}, where d is the separation between the two layers. The…

We study graphene on a photonic crystal operating in the terahertz (THz) spectral range. We show that the absorption of graphene becomes a modulated function of frequency and can be enhanced by more than three times at specific frequency…

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…

The penetration of atomic hydrogen through defect-free graphene was generally predicted to have a barrier of at least several eV, which is much higher than the 1 eV barrier measured for hydrogen-gas permeation through pristine graphene…

We review calculations and measurements of the phonon-dispersion relation of graphite. First-principles calculations using density-functional theory are generally in good agreement with the experimental data since the long-range character…

Graphene layers are stable, hard, and relatively inert. We study how tensile stress affects $\sigma$ and $\pi$ bonds and the resulting change in the chemical activity. Stress affects more strongly $\pi$ bonds that can become chemically…

Using density-functional theory we compute the energy barriers and attempt frequencies for surface diffusion of Ag on Ag(111) with different lattice constants, and on an Ag adsorbate monolayer on Pt(111). We find that the attempt frequency…

We studied the structural and the electronic properties of ionized and neutral small Au clusters via plane wave pseudopotential calculations. All except the anionic heptamer favor one-dimensional zigzag structures or two-dimensional…

The success of density functional theory for the description of the adsorption of atoms on surfaces is well established, and based on recent calculations using gradient corrections, it has been shown that it also describes well the…

The variation of the work function upon carbon adsorption on the reconstructed Au(110) surface is measured experimentally and compared to density functional calculations. The adsorption dynamics is simulated with ab-initio molecular…

We studied the dynamical properties of Au using our previously developed tight-binding method. Phonon-dispersion and density-of-states curves at T=0 K were determined by computing the dynamical-matrix using a supercell approach. In…