Related papers: Island morphology and adatom self-diffusion on Pt(…
Networks of steps, seen in STM observations of vicinal surfaces on Au and Pt (110), are analyzed. A simple model is introduced for the calculation of the free energy of the networks as function of the slope parameters, valid at low step…
Interactions between molecules and electrode surfaces play a key role in electrochemical processes and are a subject of extensive research, both experimental and theoretical. In this manuscript, we address the water dissociation reaction on…
The stability of interfaces and the mechanisms of thin film growth on semiconductors are issues of central importance in electronic devices. These issues can only be understood through detailed study of the relevant microscopic processes.…
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. It is based on a database of diffusion processes and their…
We have theoretically studied the stability and reconstruction of (111) surfaces of Au, Pt, and Cu. We have calculated the surface energy, surface stress, interatomic force constants, and other relevant quantities by ab initio electronic…
The slow advance of a crack in sodo-silicate glasses was studied at nanometer scale by in situ and real time atomic force microscopy (AFM) in a well controlled atmosphere. An enhanced diffusion of sodium ions in the stress gradient field at…
When two or more atoms bind to a solid surface, the substrate can mediate an interaction between them. In this paper, we use density-functional theory to quantify the substrate-mediated pair interaction between two adatoms on a…
Tensile stress generation associated with island coalescence is almost universally observed in thin films that grow via the Volmer-Weber mode. The commonly accepted mechanism for the origin of this tensile stress is a process driven by the…
Employing first principles total energy calculations we have studied the behavior of Ga and Al adatoms on the GaAs(001)-beta2 surface. The adsorption site and two relevant diffusion channels are identified. The channels are characterized by…
The competing influence of two types of interactions on surface diffusion is investigated: one of them, epsilon, acts between adsorbed particles, while the other one, eta, between activated and adsorbed particles. To this end, a specific…
Diffusion barriers for a cluster of three water molecules on Pd(111) have been estimated from ab-initio Density Functional Theory. A model for the diffusion of the trimer based in rotations yields a simple explanation of why the cluster can…
This study presents a comprehensive and innovative exploration of how the surface potential energy landscape influences meander formation. Using the Vicinal Cellular Automaton model, which distinguishes surface diffusion from adatom…
Al(110) has been studied for temperatures up to 900 K via ensemble density-functional molecular dynamics. The strong anharmonicity displayed by this surface results in a negative coefficient of thermal expansion, where the first interlayer…
Growth and strain behavior of thin Ag films on Si substrate have been investigated by scanning tunneling microscopy, cross-sectional transmission electron microscopy and high resolution x-ray diffraction studies. Ag islands formed on Si at…
A new combination of first principle molecular dynamics (MD) simulations with a rate equation model presented in the preceding paper (paper I) is applied to analyze in detail the scattering of argon atoms from a platinum (111) surface. The…
We present a first-principles analysis of the strain renormalization of the cation diffusivity on the GaAs(001) surface. For the example of In/GaAs(001)-c(4x4) it is shown that the binding of In is increased when the substrate lattice is…
In the absence of external material deposition, crystal surfaces usually relax to become flat by decreasing their free energy. We study an asymmetry in the relaxation of macroscopic plateaus, facets, of a periodic surface corrugation in 1+1…
Drop condensation and evaportation as a result of the gradient in vapor concentration are important in both engineering and natural systems. One of the interesting natural examples is transpiration on plant leaves. Most of water in the…
We present a combination of theoretical calculations and experiments for the low-lying vibrational excitations of H and D atoms adsorbed on the Pt(111) surface. The vibrational band states are calculated based on the full three-dimensional…
The shape evolution of two-dimensional islands through periphery diffusion biased by an electromigration force is studied numerically using a continuum approach. We show that the introduction of crystal anisotropy in the mobility of edge…