相关论文: Methylbenzenes on graphene

We consider the optical properties of finite systems composed of a series of graphene sheets separated by thin dielectric layers. Because these systems respond as conductors to electric fields in the plane of the graphene sheets and as…

Using full-potential density functional calculations we have investigated the structural and electronic properties of graphene and some of its structural analogues, viz., monolayer (ML) of SiC, GeC, BN, AlN, GaN, ZnO, ZnS and ZnSe. While…

Graphene has been recognized as a promising gas sensing material. The response of graphene-based sensors can be radically improved by introducing defects in graphene using, e. g., metal or metal oxide nanoparticles. We have functionalised…

Collective modes of doped two-dimensional crystalline materials, namely graphene, MoS$_2$ and phosphorene, both monolayer and bilayer structures, are explored using the density functional theory simulations together with the random phase…

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…

A discovery of the unusual thermal properties of graphene stimulated experimental, theoretical and computational research directed at understanding phonon transport and thermal conduction in two-dimensional material systems. We provide a…

We present a theoretical study of the dynamics of H atoms adsorbed on graphene bilayers with Bernal stacking. First, through extensive density functional theory calculations, including van der Waals interactions, we obtain the activation…

Using density functional theory calculations, we show that the binding strength of a graphene monolayer on Pd(111) can vary between physisorption and chemisorption depending on its orientation. By studying the interfacial charge transfer,…

The power of polymorphism in carbon is vividly manifested by the numerous applications of carbon-based nano-materials. Ranging from environmental issues to biomedical applications, it has the potential to address many of today's dire…

Graphene is a two-dimensional (2D) material with over 100-fold anisotropy of heat flow between the in-plane and out-of-plane directions. High in-plane thermal conductivity is due to covalent sp2 bonding between carbon atoms, whereas…

The conformal invariance of the low energy limit theory governing the electronic properties of graphene is explored. In particular, it is noted that the massless Dirac theory in point enjoys local Weyl symmetry, a very large symmetry.…

We propose an analytical model for the remote bonding potential of the substrate that permeates through graphene during remote epitaxy. Our model, based on a Morse interatomic potential, includes the attenuation due to the increased…

Using the ab initio pseudopotential density functional method, we investigate the functionalization of halogen molecules into graphene-based nanostructures with zigzag and armchair edges. We find that halogen molecules adsorb through…

The electronic structure of pentacene decorated with dipole groups (d-pentacene) and adsorbed onto a graphene substrate has been studied within the density functional theory. Three reference configurations have been considered, namely the…

A new concept of an electromechanical nanodynamometer based on the relative displacement of layers of bilayer graphene is proposed. In this nanodynamometer, force acting on one of the graphene layers causes the relative displacement of this…

Motivated by a recent experiment reporting on the possible application of graphene as sensors, we calculate transport properties of 2D graphene monolayers in the presence of adsorbed molecules. We find that the adsorbed molecules, acting as…

Detection of individual molecules is the ultimate goal of any chemical sensor. In the case of gas detection, such resolution has been achieved in advanced nanoscale electronic solid-state sensors, but it has not been possible so far in…

We investigate interlayer adhesion and relaxation at interfaces between graphene and hexagonal boron nitride (hBN) monolayers in van der Waals heterostructures. The adhesion potential between graphene and hBN is calculated as a function of…

Hydrogen is a key player in global strategies to reduce greenhouse gas emissions. In order to make hydrogen a widely-used fuel, we require more efficient methods of storing it than the current standard of pressurized cylinders. An…

One popular approach to prepare graphene is to grow them on transition metal substrates via chemical vapor deposition. By using the density functional theory with dispersion correction, we systematically investigate for the first time the…