Structures and melting in infinite gold nanowires

Abstract

The temperature dependence of structural properties for infinitely long gold nanowires is studied. The molecular dynamics simulation method and the embedded-atom potential are used. The wires constructed at T=0 K with a face-centered cubic structure and oriented along the (111), (110), and (100) directions are investigated. It was found that multiwalled structures form in all these nanowires. The coaxial cylindrical shells are the most pronounced and well-formed for an initial fcc(111) orientation. The shells stabilize with increasing temperature above 300 K. All nanowires melt at T<1100 K, i.e., well below the bulk melting temperature.