Reconstruction mechanism of fcc transition metal (001) surfaces.

Electronic Model for Energies, Relaxations and Reconstruction Trends at Metal Surfaces

Surface energies and relaxations are calculated within the tight-binding formalism and including also repulsive interatomic interactions. At fcc and bcc metal surfaces we obtain damped oscillatory multilayer relaxations. Furthermore, we present results for the reconstruction at clean (110) and (100) surfaces of Ir, Pt and Au. CO-suppressed and H-induced reconstruction observed at some transitio...

Instability and wavelength selection during step flow growth of metal surfaces vicinal to fcc(001).

We study the onset and development of ledge instabilities during growth of vicinal metal surfaces using kinetic Monte Carlo simulations. We observe the formation of periodic patterns at [110] close packed step edges on surfaces vicinal to fcc(001) under realistic molecular beam epitaxy conditions. The corresponding wavelength and its temperature dependence are studied in detail. Simulations sug...

Calculation for Energy of (111) Surfaces of Palladium in Tight Binding Model

In this work calculation of energetics of transition metal surfaces is presented. The tight-binding model is employed in order to calculate the energetics. The tight-binding basis set is limited to d orbitals which are valid for elements at the end of transition metals series. In our analysis we concentrated on electronic effects at temperature T=0 K, this means that no entropic term will be pr...

Theory of alkali-metal-induced reconstruction of fcc (110) surfaces.

Adatom ascending at step edges and faceting on fcc metal (110) surfaces.

Using first-principles total-energy calculations, we show that an adatom can easily climb up at monatomic-layer-high steps on several representative fcc metal (110) surfaces via a place exchange mechanism. Inclusion of such novel adatom ascending processes in kinetic Monte Carlo simulations of Al(110) homoepitaxy as a prototypical model system can lead to the existence of an intriguing faceting...