A REBO-potential-based model for graphene bending by $\Gamma$-convergence
Mathematical Physics
2018-04-18 v1 math.MP
Abstract
An atomistic to continuum model for a graphene sheet undergoing bending is presented. Under the assumption that the atomic interactions are governed by a harmonic approximation of the 2nd-generation Brenner REBO (reactive empirical bond-order) potential, involving first, second and third nearest neighbors of any given atom, we determine the variational limit of the energy functionals. It turns out that the -limit depends on the linearized mean and Gaussian curvatures. If some specific contributions in the atomic interaction are neglected, the variational limit is non-local.
Keywords
Cite
@article{arxiv.1706.07751,
title = {A REBO-potential-based model for graphene bending by $\Gamma$-convergence},
author = {Cesare Davini and Antonino Favata and Roberto Paroni},
journal= {arXiv preprint arXiv:1706.07751},
year = {2018}
}