Molecular dynamics simulations of ultra-thin Cu nanowires

To study the properties of ultra-thin copper nanowires (NWs), we have simulated several copper NWs using classical molecular dynamic simulations. As the temperature increases, copper NWs were transformed into structures with the lowest surface stresses and the lowest surface energy, cylindrical shapes with {1 1 1}-like surface. As the thickness of copper NW increases, the temperature achieving the breaking and the structural transition of the NW also increases. The investigations on angular correlation and radial distribution functions were shown that ultra-thin {1 1 1} NWs were more stable than that of {1 0 0} NWs. The vibrational frequency of NWs was different to that of bulk around 3 THz and above 8 THz. The structural properties of cylindrical multi-shell NWs were greatly different from that of face-centered cubic.