Molecular dynamic simulation of Ag nanowires self-assembling on Si(7 7 17)-2 × 1 surface

Abstract

The tight binding molecular dynamic (TBMD) simulation method was used to detect the mechanism of Ag nanowires self-assembling on Si(7 7 17)-2 × 1 surface by mean of double step annealing. Firstly, the potential energy of Si(7 7 17)-2 × 1 surface was calculated, which explained the tetramer areas of (2 2 5) subunit sites of Si(7 7 17)-2 × 1 have the strongest attraction to Ag atoms adsorbed on the surface. And then, the experimental processes of double step annealing were studied by dynamic simulation. The results show that the first annealing at 450 °C made most of Ag atoms move to lower potential sites on the Si(7 7 17)-2 × 1 surface, while the second annealing at 650 °C kept Ag atom chains grew uniformly along tetramer rows. And the simulation results were good agreement with the experiment of Ag nanowires self-assembling on Si(7 7 17)-2 × 1 surface.