相关论文: Adsorption and Diffusion of F2 molecules on Pristi…
Reflectance and transmittance of graphene in the optical region are analyzed as a function of frequency, temperature, and carrier density. We show that the optical graphene properties are determined by the direct interband electron…
Molecular hydrogen in the bulk of graphite has been studied by path-integral molecular dynamics simulations. Finite-temperature properties of H_2 molecules adsorbed between graphite layers were analyzed in the temperature range from 300 to…
The understanding of the structural and thermal properties of membranes, low-dimensional flexible systems in a space of higher dimension, is pursued in many fields from string theory to chemistry and biology. The case of a two-dimensional…
Diffraction of atoms from surfaces provides detailed insights into structures, interactions, and dynamical processes. However, currently the method is limited to measurements in reflection - diffraction through materials has only been…
Graphene-based membranes have been investigated as promising candidates for water filtration and gas separation applications. Experimental evidences have shown that graphene oxide can be impermeable to liquids, vapors and gases, while…
Using a scanning electron microscope, we observed a reproducible, discrete distribution of secondary electron intensity stemming from an atomically thick graphene film on a thick insulating substrate. The discrete distribution made it…
Phosphorene, a newly fabricated two-dimensional (2D) nanomaterial, have exhibited promising application prospect in biology. Nonetheless, the wetting and diffusive properties of bio-fluids on phosphorene are still elusive. In this study,…
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"…
CO$_2$ capture using carbon-based materials, particularly graphene and graphene-like materials, is a promising strategy to deal with CO$_2$ emissions. However, significant gaps remain in our understanding of the molecular-level interaction…
The adsorption and diffusion of H atoms on beta-PtO2(001) surface have been studied using first-principles calculations. The chemisorbed H atoms are found to bind preferentially on the top sites of O atoms due to the much larger adsorption…
Atomically thin two-dimensional materials such as graphene and hexagonal boron nitride have recently been found to exhibit appreciable permeability to thermal protons, making these materials emerging candidates for separation technologies…
We present molecular dynamics simulations of the adsorption of mixed CO2-water vapors on a graphene flakes substrate, a model inspired by the microporous structure of activated carbons. Adsorption strength is quantified through a reduced…
This article discusses the behavior of submonolayer quantum films (He and H2) on graphene and newly discovered surfaces that are derived from graphene. Among these substrates are graphane (abbreviated GH), which has an H atom bonded to each…
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…
We have theoretically investigated the electronic and magnetic properties of graphene whose zigzag edges are oxidized. The alteration of these properties by adsorption of $\mathrm{H_{2}O}$ and $\mathrm{NH_3}$ molecules have been considered.…
Patterned graphene shows substantial potential for applications in future molecular-scale integrated electronics. Environmental effects are a critical issue in a single layer material where every atom is on the surface. Especially…
The use of a novel three-dimensional graphene structure allows circumventing the limitations of the two-dimensional nature of graphene and its application in hydrogen absorption. Here we investigate hydrogen-bonding on monolayer graphene…
Deviations from the perfect atomic arrangements in crystals play an important role in affecting their properties. Similarly, diffusion of such deviations is behind many microstructural changes in solids. However, observation of point defect…
A friction based method is proposed for obtaining graphite layers. Freestanding thin structures of graphite containing several layers of graphene are obtained by rubbing a graphite rod on the surfaces of NaCl substrate and then dissolving…
We theoretically investigate ultrafast and nonlinear optical properties of graphite thin films based on first-principles time-dependent density functional theory. We first calculate electron dynamics in a unit cell of graphite under a…