Ab initio Description of Bond-Breaking in Large Electric Fields
Materials Science
2020-05-06 v3
Abstract
Strong ( V/m) electric fields capable of inducing atomic bond-breaking represent a powerful tool for surface chemistry. However, their exact effects are difficult to predict due to a lack of suitable tools to probe their associated atomic-scale mechanisms. Here we introduce a generalized dipole correction for charged repeated-slab models that controls the electric field on both sides of the slab, thereby enabling direct theoretical treatment of field-induced bond-breaking events. As a prototype application, we consider field evaporation from a kinked W surface. We reveal two qualitatively different desorption mechanisms that can be selected by the magnitude of the applied field.
Cite
@article{arxiv.2002.02808,
title = {Ab initio Description of Bond-Breaking in Large Electric Fields},
author = {Michael Ashton and Arpit Mishra and Joerg Neugebauer and Christoph Freysoldt},
journal= {arXiv preprint arXiv:2002.02808},
year = {2020}
}