Island nucleation in thin-film epitaxy: A first-principles investigation

Abstract

We describe a theoretical study of the role of adsorbate interactions in island nucleation and growth, using Ag/Pt(111) heteroepitaxy as an example. From density-functional theory, we obtain the substrate-mediated Ag adatom pair interaction and we find that, past the short range, a repulsive ring is formed about the adatoms. The magnitude of the repulsion is comparable to the diffusion barrier. In kinetic Monte Carlo simulations, we find that the repulsive interactions lead to island densities over an order of magnitude larger than those predicted by nucleation theory and thus identify a severe limitation of its applicability.

4 pages including 2 figures. Accepted for publication in Phys. Rev. Lett. Related publications can be found at http://www.fhi-berlin.mpg.de/th/paper.html

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• Towards a first-principles theory of surface thermodynamics and kinetics
• Density-functional theory calculations of hopping rates of surface diffusion

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