Related papers: Crystallization for a Brenner-like potential
We consider a discrete model of a graphene sheet with atomic interactions governed by a harmonic approximation of the 2nd-generation Brenner potential that depends on bond lengths, bond angles, and two types of dihedral angles. A continuum…
Two dimensional layers of graphene are currently drawing a great attention in fundamental and applied nanoscience. Graphene consists of interconnected hexagons of carbon atoms as in graphite. This article presents for the first time the…
Graphene is a 2-dimensional (2D) carbon allotrope with the atoms arranged in a honeycomb lattice. The low-energy electronic excitations in this 2D crystal are described by massless Dirac fermions that have a linear dispersion relation…
Graphene, a unique two-dimensional material of carbon in a honeycomb lattice, has brought remarkable breakthroughs across the domains of electronics, mechanics, and thermal transport, driven by the quasiparticle Dirac fermions obeying a…
The thriving area of synthetic carbon allotropes witnesses theoretic proposals and experimental syntheses of many new two-dimensional ultrathin structures, which are often achieved by careful arrangement of non-hexagon $\mathrm{sp^2}$…
Single layers of carbon dubbed "graphenes", from which graphite is built, have attracted broad interest in the scientific community because of recent exciting experimental results. Graphene is interesting from a fundamental research…
Graphene is a promising material for the development of applications in nanoelectronic devices, but the lack of a band gap necessitates the search for ways to tune its electronic properties. In addition to doping, defects, and nanoribbons,…
Graphene nanoribbons (GNRs) make up an extremely interesting class of materials. On the one hand GNRs share many of the superlative properties of graphene, while on the other hand they display an exceptional degree of tunability of their…
Graphene is a wonder material with many superlatives to its name. It is the thinnest material in the universe and the strongest ever measured. Its charge carriers exhibit giant intrinsic mobility, have the smallest effective mass (it is…
Graphene - a single atomic layer of graphite - is a recently-found two-dimensional form of carbon, which exhibits high crystal quality and ballistic electron transport at room temperature. Soft magnetic NiFe electrodes have been used to…
The interaction between graphene and hexagonal boron nitride (hBN) plays a pivotal role in determining the electronic and structural properties of graphene-based devices. In this work, we employ quantum Monte Carlo (QMC) to study the…
The eigenmodes and the vibrational density of states of the ground state configuration of graphene clusters are calculated using atomistic simulations. The modified Brenner potential is used to describe the carbon-carbon interaction and…
Bilayer graphene has been a subject of intense study in recent years. We extend a structural phase field crystal method to include an external potential from adjacent layer(s), which is generated by the corresponding phase field and changes…
We report here the structural and electronic properties of graphene and silicene (silicon analogue of graphene) investigated using first-principles calculations of their ground state energies employing full-potential (linearized) augmented…
Spin-1/2 particles such as the electron are described by the Dirac equation, which allows for two spin eigenvalues (up or down) and two types of energy eigenvalues (positive or negative, corresponding to the electron and the positron). A…
Graphane is a two-dimensional system consisting of a single planar layer of fully saturated (sp$^3$ hybridization) carbon atoms with H atoms attached to them in an alternating pattern (up and down with relation to the plane defined by the…
Hydrogen adsorption by graphite is examined by classical molecular dynamics simulation using a modified Brenner REBO potential. Such interactions are typical in chemical sputtering experiments, and knowledge of the fundamental behavior of…
A computational method is developed whereby the reflectivity of low-energy electrons from a surface can be obtained from a first-principles solution of the electronic structure of the system. The method is applied to multilayer graphene.…
We deduce a non-linear continuum model of graphene for the case of finite out-of-plane displacements and small in-plane deformations. On assuming that the lattice interactions are governed by the Brenner's REBO potential of 2nd generation…
Carbon is one of the most intriguing elements in the Periodic Table. It forms many allotropes, some being known from ancient times (diamond and graphite) and some discovered ten to twenty years ago (fullerenes, nanotubes). Quite…