EAM study of surface self-diffusion of single adatoms of fcc metals Ni, Cu, Al, Ag, Au, Pd, and Pt

Single atom self-diffusion on nickel surfaces

Progress in the development of the theory of two chemisorbed atoms has been hindered by the very low symmetry of the problem. Mono-layers of adatoms are simplest since they have the full two-dimensional symmetry of the substrate. Going to a (2 × 1) or a (2 × 2) adlayer, which doubles the size of the surface primitive cell, quadruples the size of a secular matrix, raising computer time even more. At the other end of the scale, a single adatom (in a symmetric site) will at least have the point symmetry of the substrate. With jellium as a substrate, this increases to full rotational and translational symmetry. Conserved quantities (“good quantum numbers”), which make calculations simpler, are associated with these symmetries. As a result, a variety of elaborate many-body techniques have been successfully applied to these systems; there are several excellent recent reviews.1,2 For two adatoms on a surface, there is little or no symmetry, typically just a twofold rotation or mirror plane (often leadin...

Theory of indirect interaction between chemisorbed atoms

The field of thin films continues to be a dynamic, rapidly changing area of research. It involves the formation of solid materials on an atom -by-atom basis. The complexities of the interaction processes involved in film formation are enormous, but the potential for constructing new and more useful materials is just as great. The purpose in this article is to provide an up-to-date review of the most fundamental aspects of this field. No attempt is made to present a comprehensive review of the many varied and interesting types of films and their applications. Rather the discussion is limited to films formed by vacuum evaporation and the fundamental processes involved in film growth. A discussion of why particular growth modes occur is followed by a review of the most common methods used in their detection. The basic theory and experimental observations of the three main modes of growth, Volmer-Weber, Frank and Van der Merwe, and Stranski-Krastanov, are then discussed. Epitaxial growth is considered...

Structure and growth of thin films

For Al adatom pairs on Al(100), first-principles calculations imply a small separation energy of 0.07 eV, resulting from Al-surface rebonding as adatom-adatom bonds break. Calculated barriers for Al-pair and single-Al diffusion are 0.66 and 0.80 eV. The pair barrier is lower because pairs reside farther above surfaces, where potential corrugation is weaker, and because an Al surmounting a barrier gains energy from its partner, whose bond to the surface strengthens.

Rebonding effects in separation and surface-diffusion barrier energies of an adatom pair.

Atomic view of surface diffusion with and without a driving force, and atomic interactions

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Atomic view of surface diffusion with and without a driving force, and atomic interactions