Ab initio study of edge-smoothing, atom attraction and downward funneling in Ag/Ag(100)

The results of density-functional theory (DFT) calculations of the energy barriers for three lowbarrier relaxation processes in Ag/Ag(100) growth edge-zipping, atom-attraction and downward funneling (DF) are presented and compared with embedded atom method (EAM) calculations. In general, we find good agreement between the DFT values for these processes and the values assumed in recent simulations of low-temperature Ag/Ag(100) growth [Y. Shim and J.G. Amar, Phys. Rev. B 81, 045416 (2010)]. In general, we also find reasonable agreement between our DFT results and the results of EAM calculations, although in a few specific cases there is a noticeable disagreement. In order to investigate the effects of long-range interactions, we have also carried out additional calculations for more complex configurations. While our EAM results indicate that longrange interactions such as ‘pinning’ can significantly enhance the energy-barriers for edge-zipping and atom-attraction, these effects appear to be significantly weaker in our DFT calculations.