Computer simulations of gold nanowire formation: the role of outlayer atoms

Metallic nanowires (NWs) have been the object of intense theoretical and experimental investigations in the last years. In this work we present and review a new methodology we developed to study NW formation from mechanical stretching. This methodology is based on tight-binding molecular dynamics techniques using second-moment approximations. This methodology had been proven to be very effective in the study of NWs, reliably reproducing the main experimentally observed structural features. We have also investigated the problem of determining from what regions the atoms composing the linear atomic chains come. Our results show that similar to 90% of these atoms come from outmost external layers.8181527153