Related papers: Crystallization for a Brenner-like potential
We propose a two-orbital Hubbard model on an emergent honeycomb lattice to describe the low-energy physics of twisted bilayer graphene. Our model provides a theoretical basis for studying metal-insulator transition, Landau level degeneracy…
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…
Graphene has recently attracted a great deal of interest in both academia and industry because of its unique electronic and optical properties [1,2], as well as its chemical, thermal, and mechanical properties. The superb characteristics of…
We consider pairwise interaction energies and we investigate their minimizers among lattices with prescribed minimal vectors (length and coordination number), i.e. the one corresponding to the crystal's bonds. In particular, we show the…
Most of hydrocarbons are either molecular structures or linear polymeric chains. Discovery of graphene and manufacturing of its monohydride -- graphane incite interest in search for three-dimensional hydrocarbon polymers. However up to now…
Graphene nanoribbons (GNRs) are one-dimensional nanostructures predicted to display a rich variety of electronic behaviors. Depending on their structure, GNRs realize metallic and semiconducting electronic structures with band gaps that can…
We investigate the instabilities of interacting electrons on the honeycomb bilayer by means of the functional renormalization group for a range of interactions up to the third-nearest neighbor. Besides a novel instability toward a gapless…
We show that the substitutional vacancy in graphene forms a dynamical Jahn-Teller center. The adiabatic potential surface resulting from the electron-lattice coupling was computed using density-functional methods and subsequently the…
Graphene, a flat monolayer of carbon atoms tightly packed into a two-dimensional honeycomb lattice (a one atom thick graphite sheet), is presently the hottest material in nanoscience and nanotechnology. Its challenging hypothetical…
The characteristic results by different diagnostics on a typical hydrogenated diamond like carbon (HDLC) film synthesized directly in a capacitatively coupled RF (13.56 MHz) discharge are described. The results show some typical charecteric…
The atomistic structure of the graphene buffer layer on Si-terminated SiC is studied using a modified environment-dependent interatomic potential (EDIP). The investigation of equilibrium state by conjuguate gradients suffers from a complex…
Graphene is a rapidly rising star on the horizon of materials science and condensed matter physics. This strictly two-dimensional material exhibits exceptionally high crystal and electronic quality and, despite its short history, has…
Graphene nanostructures exhibit an intrinsic advantage in relation to the gate delay in three-terminal devices and provide additional benefits when operate in the quantum capacitance limit. In this paper, we developed a simple model that…
Energy minimality selects among possible configurations of a continuous body with and without cracks those compatible with assigned boundary conditions of Dirichlet-type. Crack paths are described in terms of curvature varifolds so that we…
We present a new way of nano-engineering graphene using defect domains. These regions have ring structures that depart from the usual honeycomb lattice, though each carbon atom still has three nearest neighbors. A set of stable domain…
We present first-principles calculations of silicene/graphene and germanene/graphene bilayers. Various supercell models are constructed in the calculations in order to reduce the strain of the lattice-mismatched bilayer systems. Our…
Almost all the polymer crystals have several polymorphic modifications. Their structure and existence conditions, as well as transitions between them are not understood even in the case of the 'model' polymer polyethylene (PE). For analysis…
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…
A periodic potential applied to a nanotube is shown to lock electrons into incompressible states that can form a devil's staircase. Electron interactions result in spectral gaps when the electron density (relative to a half-filled Carbon…
In this Letter, we derive an effective theory of graphene on a hexagonal Boron Nitride (h-BN) substrate. We show that the h-BN substrate generically opens a spectral gap in graphene despite the lattice mismatch. The origin of that gap is…