Related papers: Domain formation on oxidized graphene
Electron paramagnetic resonance (EPR) study of air-physisorbed defective carbon nano-onions evidences in favor of microwave assisted formation of weakly-bound paramagnetic complexes comprising negatively-charged O2- ions and edge carbon…
We perform first-principles structure optimization, phonon frequency and finite temperature molecular dynamics calculations based on density functional theory to study the interaction of chlorine atoms with graphene predicting the existence…
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…
Molecular adsorption is pivotal in device fabrication and material synthesis for quantum technology. However, elucidating the behavior of physisorption poses technical challenges. Here graphene with ultrahigh sensitivity was utilized to…
The morphology of graphene on SiC {0001} surfaces formed in various environments including ultra-high vacuum, 1 atm of argon, and 10^-6 to 10^-4 Torr of disilane is studied by atomic force microscopy, low-energy electron microscopy, and…
Chemical bondings of graphene oxides with oxygen concentration from 1\% to 50\% are investigated using first-principle calculations. Energy gaps are mainly determined by the competition of orbital hybridizations in C-C, O-O, and C-O bonds.…
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…
Molecular adsorption at the surface of a 2D material poses numerous questions regarding the modification to the band structure and interfacial states, which of course deserve full attention. In line with this, first-principle density…
Heat transfer between graphene and water is pivotal for various applications, including solarthermal vapor generation and the advanced manufacturing of graphene-based hierarchical structures in solution. In this study, we employ a…
Armchair graphene nanoribbons with different proportions of edge oxygen atoms are investigated by using crystal orbital method based on density functional theory. All the nanoribbons are energetically favorable, although buckled edges are…
Graphene is a single layer of covalently bonded carbon atoms, which was discovered only 8 years ago and yet has already attracted intense research and commercial interest. Initial research focused on its remarkable electronic properties,…
Based on first-principles calculations we predict a peculiar growth process, where carbon adatoms adsorbed to graphene readily diffuse above room temperature and nucleate segments of linear carbon chains attached to graphene. These chains…
Though weak surface interactions and adsorption can play an important role in plasma processing and materials science, they are not necessarily simple to model. A boron adatom adsorbed on a graphene sheet serves as a case study for how…
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…
Some highly ordered compounds of graphene oxide (GO), e.g., the so-called clamped and unzipped GO, are shown to have piezoelectric responses via first-principles density functional calculations. By applying an electric field perpendicular…
We perform a kinetic Monte Carlo simulation study of a model of thin film deposition of a two-component mixture in which the activation energy for diffusion of an adatom is additive over its nearest neighbors and in which the interactions…
Oxygen adsorption onto Ru (10 bar 1 0) results in the formation of two ordered overlayers, i.e. a c(2 times 4)-2O and a (2 times 1)pg-2O phase, which were analyzed by low-energy electron diffraction (LEED) and density functional theory…
Understanding the influence that copper substrate surface symmetry and oxygen impurities have on the growth of graphene by chemical vapor deposition is important for developing techniques for producing high quality graphene. Therefore, we…
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…
Alkali metal atoms (Li, Na, K, Rb, Cs), dimers and (2$\times$2) monolayers on a graphite (0001) surface have been studied using density functional theory, pseudopotentials, and a periodic substrate. The adatoms bind at the hollow site…