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First-Principles Study of Domain Evolution of IR on IR(111)

Published online by Cambridge University Press:  21 February 2011

M. Habar,
S. Ouannasser,
L. Stauffer,
H. Dreyssé and
L. T. Wille
M. Habar
Affiliation:
L. P. S. E., F. S. T., Université de Haute Alsace, 4 rue des Frères Lumière, 68093 Mulhouse Cedex, France
S. Ouannasser
Affiliation:
L. P. S. E., F. S. T., Université de Haute Alsace, 4 rue des Frères Lumière, 68093 Mulhouse Cedex, FranceI. P. C. M. S., Université Louis Pasteur, 23 rue du Loess, 67037 Strasbourg, Cedex, France
L. Stauffer
Affiliation:
L. P. S. E., F. S. T., Université de Haute Alsace, 4 rue des Frères Lumière, 68093 Mulhouse Cedex, France
H. Dreyssé
Affiliation:
I. P. C. M. S., Université Louis Pasteur, 23 rue du Loess, 67037 Strasbourg, Cedex, France
L. T. Wille
Affiliation:
I. P. C. M. S., Université Louis Pasteur, 23 rue du Loess, 67037 Strasbourg, Cedex, FranceDepartment of Physics, Florida Atlantic University, Boca Raton, FL 33431
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Abstract

We have calculated the effective cluster interactions (ECI) which govern the ordering of Ir adatoms on the Ir(111) surface. The computations are based on a tight-binding Hamiltonian in which no adjustable or experimentally determined parameters were introduced. Both atoms adsorbed in ‘bulk’ sites (i.e. continuing the fee lattice) and those in ‘surface’ sites (i.e. producing hep stacking) are considered. We use this formalism to determine the relative stability of various adsorption sites and cluster shapes at zero temperature. The overall trends are in excellent agreement with the experimental results found by Ehrlich and co-workers. Next, we employ these ECI in Monte Carlo simulations of the kinetics of domain growth and evolution. Specifically we analyze the effect of diffusion barriers and the competition between the ordering tendencies of the system and entropic effects. Typical ‘snapshots’ in a range of temperatures and coverages are discussed.

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References

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