Related papers: A REBO-potential-based model for graphene bending …
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…
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…
This work is motivated by discrete-to-continuum modeling of the mechanics of a graphene sheet, which is a single-atom thick macromolecule of carbon atoms covalently bonded to form a hexagonal lattice. The strong covalent bonding makes the…
Incident angle dependence of reactions between graphene and hydrogen atoms are obtained qualitatively by classical molecular dynamics simulation under the NVE condition with modified Brenner reactive empirical bond order (REBO) potential.…
We compute a rigorous asymptotic expansion of the energy of a point defect in a 1D chain of atoms with second neighbour interactions. We propose the Confined Lennard-Jones model for interatomic interactions, where it is assumed that nearest…
We propose a geometrically and physically nonlinear discrete mechanical model of graphene that assigns an energetic cost to changes in bond lengths, bond angles, and dihedral angles. We formulate a variational equilibrium problem for a…
We study the infrared dynamics of low-energy atoms interacting with a sample of suspended graphene at finite temperature. The dynamics exhibits severe infrared divergences order by order in perturbation theory as a result of the singular…
We propose a mechanism to control the interaction between adsorbates on graphene. The interaction between a pair of adsorbates---the change in adsorption energy of one adsorbate in the presence of another---is dominated by the interaction…
We consider a family of three-dimensional stiffened plates whose dimensions are scaled through different powers of a small parameter $\varepsilon$. The plate and the stiffener are assumed to be linearly elastic, isotropic, and homogeneous.…
We consider a variational problem modeling transition between flat and wrinkled region in a thin elastic sheet, and identify the $\Gamma$-limit as the sheet thickness goes to 0, thus extending the previous work of the first author [Bella,…
This paper is devoted to development of perturbation theory for studying the properties of graphene sheet of finite size, at nonzero temperature and chemical potential. The perturbation theory is based on the tight-binding Hamiltonian and…
The capacity of popular classical interatomic potentials to describe elastic properties of graphene is tested. The Tersoff potential, Brenner reactive bond-order potentials REBO-1990, REBO-2000, REBO-2002 and AIREBO as well as LCBOP,…
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…
Properties in magnetic ordered states of graphene nanoribbons with zigzag shaped edges are investigated by applying mean-field approximation to the Hubbard model with on-site repulsion $U$. We observe that magnetic moments and critical…
We explore the emergence and active control of optical bistability in a two-level atom near a graphene sheet. Our theory incorporates self-interaction of the optically-driven atom and its coupling to electromagnetic vacuum modes, both of…
We theoretically demonstrate that an external magnetic field can be used to control quantum reflection of matter waves in graphene due to its extraordinary magneto-optical properties. We calculate the quantum reflection probabilities in…
A mathematical continuum limit of the interaction energy of a random particle chain is shown to yield new insight into the effect of microscopic heterogeneities on macroscopic fracture laws in brittle materials. We derive a formula which…
A continuum model for low-energy physisorption on a membrane under tension is proposed and studied with variational mean-field theory. A discontinuous change in the energy-dependent sticking coefficient is predicted under certain…
Using the tight-binding model with long-range Coulomb interactions between electrons, we study some of the electronic properties of graphene. The Coulomb interactions are treated with the renormalized-ring-diagram approximation. By…
We address the computation of physical observables in graphene in the presence of Coulomb interactions of density-density type modeled with a static Coulomb potential within a quantum field theory perturbative renormalization scheme. We…