Journal of Physical Studies 15(4), Article 4601 [5 pages] (2011) DOI: https://doi.org/10.30970/jps.15.4601 INVESTIGATION OF Cu ADSORPTION ON THE Si(001) SURFACE USING A CLUSTER MODELS T. S. Mysakovych Institute for Condensed Matter Physics of the NASU, 1, Svientsitskii St., Lviv, UA--79011, Ukraine mysakovych@icmp.lviv.ua

Density functional theory calculations have been used to investigate the adsorption of copper atoms on the H-passivated Si(001) surface. The surface is modeled using the cluster approximation. The plausible sites for the copper adsorption are revealed and the adsorption energy is calculated. The bond lenghts and Mulliken population analysis are reported for all the considered sites of adsorption.

PACS number(s): 68.43.-h

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