Energetics and many-particle mechanisms of two-dimensional cluster diffusion on Cu(100) surfaces

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Abstract
We study the energetics and stability of small Cu clusters on Cu(100) surfaces using molecular statics combined with systematic saddle-point search methods. We find several previously overlooked concerted many-particle processes that play an important role in cluster energetics. In particular, for smaller clusters there is an internal atom row shear mechanism that in some cases determines the rate-limiting step for center-of-mass motion. Our results suggest specific reaction paths for experimentally observed cluster diffusion events. DOI: http://dx.doi.org/10.1103/PhysRevB.62.1611 © 2000 The American Physical Society