Molecular Dynamics Simulations Study on Ultrathin Cu Nanowires

In order to understand properties of ultrathin copper nanowires, we have simulated several copper nanowires using classical molecular dynamic simulations. As the temperature increases, copper nanowires were transformed into structures of the lowest surface stresses and surface energy, circular cross-section with {111}-like surface. As thickness of copper nanowire increases, the breaking of nanowire and the structural transition hardly occurrs. From studies of angular correlation and radial distribution functions, it was shown that ultrathin {111} nanowires was more stable than that of {100} nanowires. The vibrational frequency of nanowires was different to that of bulk about 3 THz and above 8 THz. The structural properties of cylindrical multi-shell nanowires were greatly different from that of face centered cubic.