For the first time, this book unites the theory, experimental techniques and computational
tools used to describe the diffusion of atoms, molecules and nanoparticles across metal …

Solid–liquid interfaces play an important role in many fields like electrochemistry, corrosion,
and heterogeneous catalysis. For understanding the related processes, detailed insights …

Using a van der Waals density functional (vdW-DF)[Phys. Rev. Lett. 92, 246401 (2004)], we
perform ab initio calculations for the adsorption energy of benzene (Bz) on Cu (111) as a …

The adsorption and diffusion behaviors of clusters on surfaces play critical roles in
numerous important applications. Potential-based molecular dynamics simulations are a …

Molybdenum (Mo) and its alloy materials are used for key components such as fuel
containers and first walls in future fusion energy systems due to their high melting point and …

Diffusion of small two-dimensional Cu islands (containing up to 10 atoms) on Cu (111) has
been studied using the newly developed self-learning Kinetic Monte Carlo (SLKMC) method …

Herein, we investigate the consequence of local voltage pulses on the adsorption state of
single indigo molecules on the Cu (111) surface as well as on the atomic structure …

The surface diffusion of Cu adatoms in the presence of an adisland at fcc or hcp sites on Cu
(111) is studied using the embedded atom model potential derived by Mishin [Phys. Rev. B …

In this work, we have used the static molecular simulations combined with an interatomic
potential derived from the embedded‐atom method to study the adsorption and hetero …

Using a computationally efficient method, we have carried out large-scale molecular
dynamics simulations of Cu/Cu (100) growth up to 20 monolayers (ML) for deposition angles …