Ab initio Description of Bond Breaking in Large Electric Fields

Ashton, M. and Mishra, A. and Neugebauer, J. and Freysoldt, C.

Volume: 124 Pages:
DOI: 10.1103/PhysRevLett.124.176801
Published: 2020

Strong (1010 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. © 2020 authors. Published by the American Physical Society.

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