Ab initio Description of Bond-Breaking in Large Electric Fields

Abstract

Strong ($10^{10}$ 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.

Cited by in corpus (9)

• Dielectric properties of nano-confined water: a canonical thermopotentiostat approach
• Aluminum depletion induced by complex co-segregation of carbon and boron in a Σ 5 [3 1 0] bcc-iron grain boundary
• Molecular dynamics simulation with finite electric fields using Perturbed Neural Network Potentials
• Preferential evaporation in atom probe tomography: an analytical approach
• Status and direction of atom probe analysis of frozen liquids
• Ab-Initio Simulation of Field Evaporation
• Ab initio vacancy formation energies and kinetics at metal surfaces under high electric field
• Ion generation by photoionization and photofield tunneling of electrons during atom probe tomography of thermally grown chromia with deep UV laser light
• Reflections on the spatial performance of atom probe tomography in the analysis of atomic neighbourhoods