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 instability, whose dynamical evolution and kinetic nature are explored in comparison with experimental observations.
Adatom Ascending at Step Edges and Faceting on fcc Metal (110) Surfaces
BUATIER DE MONGEOT, FRANCESCO;VALBUSA, UGO;
2004-01-01
Abstract
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 instability, whose dynamical evolution and kinetic nature are explored in comparison with experimental observations.
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