Related papers: Engineering graphene by oxidation: a first princip…
We report macroscopic sheets of highly conductive bilayer graphene with exceptionally high hole concentrations of ~ $10^{15}$ $cm^{-2}$ and unprecedented sheet resistances of 20-25 {\Omega} per square over macroscopic scales, and obtained…
We investigate the magnetism in graphite by controlled oxidation. Our approach renders graphite an insulator while maintaining its structure. Fourier transform infrared spectroscopy and X-ray absorption near edge structure spectra reveal…
Graphene is, in principle, a promising material for consideration as component (support, active site) of electrocatalytic materials, particularly with respect to reduction of oxygen, an electrode reaction of importance to low-temperature…
As the thinnest conductive and elastic material, graphene is expected to play a crucial role in post-Moore era. Besides applications on electronic devices, graphene has shown great potential for nano-electromechanical systems. While…
The electronic properties of graphene are influenced by both geometric confinement and strain. We study the electronic structure of in-plane bent graphene nanoribbons, systems where confinement and strain are combined. To understand its…
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…
We determine the stability, the geometry, the electronic and magnetic structure of hydrogen-terminated graphene-nanoribbons edges as a function of the hydrogen content of the environment by means of density functional theory.…
Graphene extraordinary strength, stiffness and lightness have generated great expectations towards its application in flexible electronics and as mechanical reinforcement agent. However, the presence of lattice defects, unavoidable in…
We have investigated the electronic structure of graphene supported on Re(0001) before and after the intercalation of one monolayer of Ag by means of angle-resolved photoemission spectroscopy measurements and density functional theory…
Transmission electron microscopy (TEM) and scanning TEM (STEM) are indispensable tools for materials characterization. However, during a typical (S)TEM experiment, the sample is subject to a number of effects that can change its atomic…
This review on graphene, a one atom thick, two-dimensional sheet of carbon atoms, starts with a general description of the graphene electronic structure as well as a basic experimental toolkit for identifying and handling this material.…
The edge reconstruction of zigzag graphene nanoribbons to a stable line of alternatively fused seven and five membered rings with hydrogen passivation has been studied within density functional theory with both localized and extended basis…
The electronic and optical properties of graphene monoxide, a new type of semiconductor materials, are first theoretically studied based on density functional theory. Electronic calculations show that the band gap is 0.952 eV which indicate…
Many of the proposed future applications of graphene require the controlled introduction of defects into its perfect lattice. Energetic ions provide one way of achieving this challenging goal. Single heavy ions with kinetic energies in the…
Graphene Oxide (GO) remains a perennial chemical enigma despite its utility in preparing graphene and its functionalization. Epoxides and tertiary alcohols are construed as primary functional groups, but the structural motifs, spectra, and…
Despite the recent developments in Graphene Oxide due to its importance as a host precursor of Graphene, the detailed electronic structure and its evolution during the thermal reduction remain largely unknown, hindering its potential…
This study examines electrostatic screening effects in graphene using tight binding calculations based on the Binding energy and Bond Charge model and a modified version of it. The results indicate that the modified BBC potential decays in…
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's original promise to succeed silicon faltered due to pervasive edge disorder in lithographically patterned deposited graphene and the lack of a new electronics paradigm. Here we demonstrate that the annealed edges in…
This work presents a systematic review of the feature-rich essential properties in graphene-related systems using the first-principles method. The geometric and electronic properties are greatly diversified by the number of layers, the…