Potential energy surface for graphene on graphene: Ab initio derivation, analytical description, and microscopic interpretation
نویسندگان
چکیده
منابع مشابه
Characterization of Elastic Properties of Porous Graphene Using an Ab Initio Study
Importance of covalent bonded two-dimensional monolayer nanostructures and also hydrocarbons is undeniably responsible for creation of new fascinating materials like polyphenylene polymer, a hydrocarbon super honeycomb network, so-called porous graphene. The mechanical properties of porous graphene such as its Young’s modulus, Poisson’s ratio and the bulk modulus as the determinative properties...
متن کاملA Machine Learning Potential for Graphene
We present an accurate interatomic potential for graphene, constructed using the Gaussian Approximation Potential (GAP) machine learning methodology. This GAP model obtains a faithful representation of a density functional theory (DFT) potential energy surface, facilitating highly accurate (approaching the accuracy of ab initio methods) molecular dynamics simulations. This is achieved at a comp...
متن کاملDiffusion and drift of graphene flake on graphite surface.
Diffusion and drift of a graphene flake on a graphite surface are analyzed. A potential energy relief of the graphene flake is computed using ab initio and empirical calculations. Based on the analysis of this relief, different mechanisms of diffusion and drift of the graphene flake on the graphite surface are considered. A new mechanism of diffusion and drift of the flake is proposed. Accordin...
متن کاملDeviational simulation of phonon transport in graphene ribbons with ab initio scattering
Articles you may be interested in Size and boundary scattering controlled contribution of spectral phonons to the thermal conductivity in graphene ribbons Contribution of d-band electrons to ballistic transport and scattering during electron-phonon nonequilibrium in nanoscale Au films using an ab initio density of states We present a deviational Monte Carlo method for solving the Boltzmann-Peie...
متن کاملVacancy diffusion and coalescence in graphene directed by defect strain fields.
The formation of extended defects in graphene from the coalescence of individual mobile vacancies can significantly alter its mechanical, electrical and chemical properties. We present the results of ab initio simulations which demonstrate that the strain created by multi-vacancy complexes in graphene determine their overall growth morphology when formed from the coalescence of individual mobil...
متن کامل