Related papers: Chemical functionalization of graphene
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…
Molecular dynamics (MD) simulations have been performed to investigate the mechanical properties of hydrogen functionalized graphene allotropes (GAs) for H-coverage spanning the entire range (0-100%). Four allotropes (graphyne, cyclic…
Large holes in graphene membranes were recently shown to heal, either at room temperature during a low energy STEM experiment, or by annealing at high temperatures. However, the details of the healing mechanism remain unclear. We carried…
Graphene outstanding properties created a huge interest in the condensed matter community and unprecedented fundings at the international scale in the hope of application developments. Recently, there have been several reports of incomplete…
The atomic structure of graphene edges is critical in determining the electrical, magnetic, and chemical properties of truncated graphene structures, notably nanoribbons. Unfortunately, graphene edges are typically far from ideal and suffer…
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…
Interfacial thermal transport between graphene and water plays a critical role in a wide range of thermal and energy applications. Although chemical functionalization can significantly enhance graphene-water interfacial thermal conductance,…
Molecular-crystalline duality of graphene ensures a tight alliance of its physical and chemical natures, each of which is unique in its own way. The paper examines the physical-chemical harmony and/or confrontation in terms of the molecular…
Single layers of carbon dubbed "graphenes", from which graphite is built, have attracted broad interest in the scientific community because of recent exciting experimental results. Graphene is interesting from a fundamental research…
Hydrogenated nanographite can display spontaneous magnetism. Recently we proposed that hydrogenation of nanographite is able to induce finite magnetization. We have performed theoretical investigation of a graphene ribbon in which each…
Graphene is an ideal 2D material system bridging electronic and photonic devices. It also breaks the fundamental speed and size limits by electronics and photonics, respectively. Graphene offers multiple functions of signal transmission,…
Recently synthesized two-dimensional graphene-like material referred to as graphenylene is a semiconductor with a narrow direct bandgap that holds great promise for nanoelectronic applications. The significant bandgap increase can be…
Intense efforts have been made in recent years to realize nonlinear optical interactions at the single-photon level. Much of this work has focused on achieving strong third-order nonlinearities, such as by using single atoms or other…
In this document we explore graphene, a two-dimensional material with remarkable properties. We center our discussion around its electronic characteristics and their applications. We begin by giving a simple electronic model which will then…
The folding of paper, hide, and woven fabric has been used for millennia to achieve enhanced articulation, curvature, and visual appeal for intrinsically flat, two-dimensional materials. For graphene, an ideal two-dimensional material,…
The stability of graphene nanoribbons in the presence of typical atmospheric molecules is systematically investigated by means of density functional theory. We calculate the edge formation free energy of five different edge configurations…
A graphene nanobubble consists of a graphene sheet, an atomically flat substrate and a substance enclosed between them. Unlike conventional confinement with rigid walls and a fixed volume, the graphene nanobubble has one stretchable wall,…
The reflectance of graphene is investigated in the framework of the Dirac model with account of its realistic properties, such as nonzero chemical potential and band gap, at any temperature. For this purpose, the exact reflection…
Graphene is at the centre of nanotechnology research. In order to fully exploit its outstanding properties, a mass production method is necessary. Two main routes are possible: large-scale growth or large-scale exfoliation. Here, we…
We present a review of the electronic compressibility of monolayer and bilayer graphene. We focus on describing theoretical calculations of the effects of electron--electron interactions and various types of disorder, and also give a…