Applied Surface Science, Vol.454, 319-326, 2018
Structure and energetics of ultrathin Cu adlayers on Ru(1 0 (1)over-bar 0)
Adsorption of ultrathin epitaxial layers of Cu on Ru(1 0 (1) over bar 0) was investigated by ab initio density functional theory (DFT) simulations combined with directional elastic peak electron spectroscopy (DEPES) measurements. In the low-coverage regime, energetics of the adsorption process indicates that the deposited Cu atoms form instantly a bilayer (BL) and leave some substrate uncovered rather than we the substrate with a single monolayer. The bilayer-by-bilayer growth is energetically favorable up to 3 BLs, but the third BL already occurs thermodynamically metastable. The DFT-predicted optimal arrangement of Cu adatoms in substrate-latticecontinuation sites was validated by DEPES measurements. This confirms the formation of a stable ultrathin film of hcp-like copper on the Ru(1 0 (1) over bar 0) substrate.
Keywords:Copper;Ruthenium;Adsorption;Structural properties;Directional elastic peak electron spectroscopy;Density functional theory