Thermodynamics of Atomic Layer Etching Chemistry on Copper and Nickel Surfaces from First Principles

The chemistry of water on alumina surfaces: reaction dynamics from first principles

Aluminas and their surface chemistry play a vital role in many areas of modern technology. The behavior of adsorbed water is particularly important and poorly understood. Simulations of hydrated alpha-alumina (0001) surfaces with ab initio molecular dynamics elucidate many aspects of this problem, especially the complex dynamics of water dissociation and related surface reactions. At low water ...

Atomic-layer soft plasma etching of MoS2

Transition from multi-layer to monolayer and sub-monolayer thickness leads to the many exotic properties and distinctive applications of two-dimensional (2D) MoS2. This transition requires atomic-layer-precision thinning of bulk MoS2 without damaging the remaining layers, which presently remains elusive. Here we report a soft, selective and high-throughput atomic-layer-precision etching of MoS2...

Atomic Layer Etching: What Can We Learn from Atomic Layer Deposition?

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Hydrogen influence on diffusion in nickel from first-principles calculations

Ab-Initio Thermodynamics Of Alloy Surfaces: From The Local Atomic

In recent years the combination of density functional theory (DFT) with methods from statistical physics has experienced to study in particular surface processes with a delicate temperature dependence as e.g. catalytic processes (e.g. [1]) or surface segregation (e.g. [2]). The latter describes the deviation of the stoichiometry in the surface region from that of the bulk. This surface segregat...