Related papers: Modelling of epitaxial graphene functionalization
Chemical functionalization has proven to be a promising means of tailoring the unique properties of graphene. For example, hydrogenation can yield a variety of interesting effects, including a metal-insulator transition or the formation of…
Motivated by the experimentally observed high mobility of gold atoms on graphene and their tendency to form nanometer-sized clusters, we present a density functional theory study of the ground state structures of small gold clusters on…
We study the dependence of mechanical conformations of graphene sheets located on flat substrates on the density of unilateral (one-side) attachment of hydrogen, fluorine or chlorine atoms to them. It is shown that chemically modified…
Epithelial cell clusters often move collectively on a substrate. Mechanical signals play a major role in organizing this behavior. There are a number of experimental observations in these systems which await a comprehensive explanation.…
Chemical functionalization of graphene holds promise for various applications ranging from nanoelectronics to catalysis, drug delivery, and nano-assembly. In many of these applications it is critical to assess the rates of electromigration…
We present exemplary results of extensive studies of mechanical, electronic and transport properties of covalent functionalization of graphene monolayers (GML) with -NH2. We report new results of ab initio studies of covalent…
Graphene, a single sheet of graphite with honeycomb lattice structure, has massless carriers with tunable density and polarity. We investigate the ground state phase diagram of two graphene sheets (embedded in a dielectric) separated by…
Terrace-sized, single-orientation graphene can be grown on top of a carbon buffer layer on silicon carbide by thermal decomposition. Despite its homogeneous appearance, a surprisingly large variation in electron transport properties is…
The search for carbon-based materials with tailored dimensionality and properties remains an important topic in materials science, particularly for applications in electronics, photonics, and nanomechanics. Among the emerging platforms in…
We show that a dilute ensemble of epoxy-bonded adatoms on graphene has a tendency to form a spatially correlated state accompanied by a gap in graphene's electron spectrum. This effect emerges from the electron-mediated interaction between…
Graphene, consisting of an inert, thermally stable material with an atomically flat, dangling bond-free surface is by essence an ideal template layer for van der Waals heteroepitaxy of two-dimensional materials such as silicene. However,…
Fluids with competing short range attraction and long range repulsive interactions between the particles can exhibit a variety of microphase separated structures. We develop a lattice-gas (generalised Ising) model and analyse the phase…
Gold intercalation between the buffer layer and a graphene monolayer of epitaxial graphene on SiC(0001) leads to the formation of quasi free standing small aggregates of clusters. Angle Resolved Photoemission Spectroscopy measurements…
The so-called spin-orbit proximity effect experimentally realized in graphene (G) on several different heavy metal surfaces opens a new perspective to engineer the spin-orbit coupling (SOC) for new generation spintronics devices. Here, via…
We have investigated the phenomenon of swelling due to acetone diffusion in fluorocarbon polymer films doped with different gold concentrations below the percolation threshold. The presence of the gold clusters in the polymer is shown to…
We have carried out a density functional theory study on the structures of DMSO clusters and analysed the structure and their stability using molecular electrostatic potential and quantum theory of atoms-in-molecules (QTAIM). The ground…
Functional manipulation of graphene is an important topic in view of both fundamental researches and practical applications. In this study, we show that intercalation of 5$d$ transition metals in epitaxial graphene on SiC is a promising…
A specific structure of doped graphene with substituted silicon impurity is introduced and ab. initio density-functional approach is applied for energy band structure calculation of proposed structure. Using the band structure calculation…
All carbon electronics based on graphene has been an elusive goal. For more than a decade, the inability to produce significant band-gaps in this material has prevented the development of semiconducting graphene. While chemical…
Using scanning tunneling microscopy (STM) and Fourier Transform STM (FT-STM), we have studied a point defect in an epitaxial graphene sample grown on silicon carbide substrate. This analysis allows us to extract the quasiparticle energy…