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

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

2000-04-04

arxiv.org/abs/cond-mat/0004051v1

Phys. Rev. Lett. 84, 5371-5374 (2000)

Physics

Condensed Matter

Materials Science

4 pages including 2 figures. Accepted for publication in Phys. Rev. Lett. Related publications can be found at http://www.fh

Scientific paper

10.1103/PhysRevLett.84.5371

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.

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