Related papers: Self-passivating edge reconstructions of graphene
The ability of atomic hydrogen to chemisorb on graphene makes the latter a promising material for hydrogen storage. Based on scanning tunneling microscopy techniques, we report on site-selective adsorption of atomic hydrogen on convexly…
Thermoelectric properties of finite graphene nanoribbons (GNRs) coupled to metallic electrodes are theoretically studied in the framework of tight-binding model and Green's function approach. When the zigzag sides are coupled to the…
The paper addresses boundary electronic properties of graphene with a complex edge structure of the armchair/zigzag/armchair type. It is shown that the finite zigzag region supports edge bound states with discrete equidistant spectrum…
The zigzag edge of a graphene nanoribbon possesses a unique electronic state that is near the Fermi level and localized at the edge carbon atoms. We investigate the chemical reactivity of these zigzag edge sites by examining their reaction…
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…
Monatomic metal (e.g. silver) structures could form preferably at graphene edges. We explore their structural and electronic properties by performing density functional theory based first-principles calculations. The results show that…
We consider particle-hole symmetric photonic graphene with balanced gain and loss. We show that edge states with purely imaginary eigenvalues appear along the zigzag edge. We propose an idea that these edge states are protected by…
We predict a mechanism of spontaneous stabilization of a uniaxial density wave in a two-dimensional metal with an isotropic Fermi surface in the presence of external magnetic field. The topological transformation of a closed Fermi surface…
With a view towards optimizing gas storage and separation in crystalline and disordered nanoporous carbon-based materials, we use ab initio density functional theory calculations to explore the effect of chemical functionalization on gas…
Density functional calculations are employed to study the molecular dissociation of hydrogen on graphene, the diffusion of chemisorbed atomic species, and the electronic properties of the resulting hydrogen on graphene system. Our results…
Epitaxial graphene mesas and ribbons are investigated using terahertz (THz) nearfield microscopy to probe surface plasmon excitation and THz transmission properties on the sub-wavelength scale. The THz near-field images show variation of…
We employ room-temperature ultrahigh vacuum scanning tunneling microscopy (UHV STM) and {\em ab-initio} calculations to study graphene flakes that were adsorbed onto the Si(111)$-$7$\times$7 surface. The characteristic 7$\times$7…
Energetic and geometric aspects of the permeation of low-Z atoms through graphene sheets are investigated. Energy barriers and deformations are calculated via density functional theory for the permeation of H, He, Li and Be atoms at several…
Constrained density functional theory (CDFT) is used to evaluate the energy level alignment of a benzene molecule as it approaches a graphene sheet. Within CDFT the problem is conveniently mapped onto evaluating total energy differences…
We investigate the electronic and optical properties of lateral heterostructures made of alternated armchair ribbons of graphene and hexagonal boron nitride. It is known that the gapwidth of these heterostructures can be classified into…
Chemisorption of hydrogen on graphene is studied using atomistic simulations with the second generation of reactive empirical bond order Brenner inter-atomic potential. The lowest energy adsorption sites and the most important metastable…
The wetting of a charged wedge-like wall by an electrolyte solution is investigated by means of classical density functional theory. As in other studies on wedge wetting, this geometry is considered as the most simple deviation from a…
Using many-body configuration interaction techniques we show that Wigner crystallization occurs at the zigzag edges of graphene at surprisingly high electronic densities up to $0.8$ $\mbox{nm}^{-1}$. In contrast with one-dimensional…
We investigate the electromechanical response of doubly clamped graphene nanoribbons to a transverse gate voltage. An analytical model is developed to predict the field-induced deformation of graphene nanoribbons as a function of field…
An analysis of electron transport in graphene is presented in the presence of various arrangement of delta-function like magnetic barriers. The motion through one such barrier gives an unusual non specular refraction leading to asymmetric…