Levanov, N. A., Stepanyuk, V. S., Hergert, W., Bazhanov, D. I., Dederichs, P. H., Katsnelson, A. A., Katsnelson, A. A., Massobrio, C.
Energetics of Co adatoms on the Cu(001) surface
Physical Review B 61, (3),pp 2230-2234 (2000)
By using an N-body potential scheme constructed by fitting the interaction parameters to accurate first-principles calculations, we investigate the structural stability of Co atoms and clusters deposited on Cu(100). We found that Co atoms and clusters prefer to be embedded inside the substrate, in a way compatible with the formation of a surface alloy observed experimentally. Enhanced stability is achieved when Co atoms are deposited on a preformed Co cluster embedded on the uppermost layer of the substrate. Co atoms deposited on Co islands are best stabilized when they concur to
complete the islands, by promoting layer-by-layer growth.
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