In spite of the known tendency for Cu to be a fast diffuser inside bulk Si, it had recently been shown that it presented a clear preference for migration towards a hydrogen terminated Si(001) surface along the dimer rows; on a surface with Bi nanolines, this will drive the Cu towards the Bi nanolines. A density functional theory study was here made of the behaviour of Cu atoms near self-assembled Bi nanolines on the hydrogen-passivated Si(001) surface, predicting that Cu will attack the nanolines and insert in the Bi–Si bonds. The migration routes from subsurface locations and surface deposition were found and the pairing tendency for Cu was examined and compared to that for Ag on Bi nanolines.

The Interaction of Cu with Bi Nanolines on H-Passivated Si(001): an ab initio Analysis. A.Rodriguez-Prieto, D.R.Bowler: Journal of Physics - Condensed Matter, 2010, 22[34], 345001