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.
Highlights
The breaking of an atomic bond is one of the most fundamental phenomena governing materials’ transformation, reaction, and degradation
A local 1010 V=m electric field is of the same magnitude as the intra-atomic fields between electrons and nuclei [1] and is perfectly capable of severing atomic bonds
Because the field at a material’s surface scales inversely with the local radius of curvature, even moderate voltages can be locally enhanced into fields of this magnitude anywhere that sharp features exist, such as surface steps and kinks [2]. This field enhancement enables atom probe tomography (APT), a microscopy technique wherein nanosharp material samples are intentionally evaporated under strong fields
Summary
The breaking of an atomic bond is one of the most fundamental phenomena governing materials’ transformation, reaction, and degradation. Density functional theory (DFT) calculations, which could enable a direct investigation of evaporation mechanisms, are hindered by the challenge of applying a finite electric field under periodic boundary conditions [6].
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