Related papers: Gas adsorption effects on electronic and magnetic …
We have theoretically investigated the electronic and magnetic properties of graphene whose zigzag edges are oxidized. The alteration of these properties by adsorption of $\mathrm{H_{2}O}$ and $\mathrm{NH_3}$ molecules have been considered.…
Graphene functionalization by hydrogen and fluorine has been proposed as a route to modulate its reactivity and electronic properties. However, until now, proposed systems present degradation and limited hydrogen adsorption capacity. In…
In this work, we investigate the relative importance of electronic and phononic energy dissipation during the molecular adsorption of CO on Cu(110). Initial sticking probabilities as a function of impact energy for CO impinging at normal…
Due to the shorter channel length allowing faster ion/charge movement, nanoscale molecular thin films can be attractive electronic components for next-generation high-performing energy storage devices. However, controlling chemical…
Recently, a new kind of two dimensional (2D) artificial electron lattice, i.e. molecule graphene, has drawn a lots of interest, where the metal surface electrons are transformed into a honeycomb lattice via absorbing a molecule lattice on…
This work describes the behaviour of water molecules in 1-butyl-3-methylimidazolium tetrafluoroborate ionic liquid under nanoconfinement between graphene sheets. By means of molecular dynamics simulations, an adsorption of water molecules…
Analytic expressions for the absorption coefficient (AC) of a weak electromagnetic wave (EMW) in 2D Graphene under influence of strong laser radiation are calculated using the quantum kinetic equation (QKE) in the case of electron-optical…
Using density functional theory calculations, we have examined the structural stability, electronic, magnetic and optical properties of rectangular shaped quantum dots (QDs) of graphene (G), Boron Nitride (BN) and their hybrids. Different…
A Kondo resonance has been observed on purely organic molecules in several combinations of charge transfer complexes on a metal surface. It has been regarded as a fingerprint of the transfer of one electron from the donor to the extended…
We present a comparative study of DNA nucleobases [guanine (G), adenine (A), thymine (T), and cytosine (C)] adsorbed on hexagonal boron nitride (\textit{h}-BN) sheet and graphene, using local, semilocal, and van der Waals (vdW)…
It is shown that the observed Quantum Hall Effect in epitaxial layers of heavily doped n-type GaAs with thickness (50-140 nm) larger the mean free path of the conduction electrons (15-30 nm) and, therefore, with a three-dimensional…
Graphene, being one-atom thick, is extremely sensitive to the presence of adsorbed atoms and molecules and, more generally, to defects such as vacancies, holes and/or substitutional dopants. This property, apart from being directly usable…
Graphene antidot lattices constitute a novel class of nano-engineered graphene devices with controllable electronic and optical properties. An antidot lattice consists of a periodic array of holes which causes a band gap to open up around…
The adsorption of metal atoms on nanostructures, such as graphene and nanotubes, plays an important role in catalysis, electronic doping, and tuning material properties. Quantum chemical calculations permit the investigation of this process…
We investigated transport properties of organic heterointerfaces formed by single-crystals of two organic donor-acceptor molecules, tetramethyltetraselenafulvalene (TMTSF) and 7,7,8,8-tetracyanoquinodimethane (TCNQ). Whereas the individual…
Two-dimensional (2D) materials can have an excellent capability to handle high rates of charge in ion batteries since metal ions need not diffuse in a 3D lattice structure. However graphene, which is the most important 2D material, is known…
The laminated structure of graphene oxide (GO) confers unique interactions with water molecules which may be utilised in a range of applications that require materials with tuneable hygroscopic properties. Precise roles of the expandable…
Based on the quantum kinetic equation for electrons, we theoretically study the quantum multi-photon non-linear absorption of a strong electromagnetic wave (EMW) in two-dimensional graphene. Two cases of the electron scattering mechanism…
Based on the full band electronic structure calculations, first we consider the effect of n-type doping on the optical absorption and the refractive index in wurtzite InN and GaN. We identify quite different dielectric response in either…
The doping of graphene to tune its electronic structure is essential for its further use in carbon based electronics. Adapting strategies from classical silicon based semiconductor technology, we use the incorporation of heteroatoms in the…