The elastic properties and energy characteristics of Au nanowires: an atomistic simulation study

This paper have performed molecular static calculations with thequantum corrected Sutten--Chen type many body potential to studysize effects on the elastic modulus of Au nanowires with [100],[110] and [111] crystallographic directions, and to explore thepreferential growth orientation of Au nanowires. The main focus ofthis work is the size effects on their surface characteristics.Using the common neighbour analysis, this paper deduces that surfaceregion approximately consists of two layer atoms. Further, itextracts the elastic modulus of surface, and calculate surfaceenergy of nanowire. The results show that for all three directionsthe Young's modulus of nanowire increases as the diameter increases.Similar trend has been observed for the Young's modulus of surface.However, the atomic average potential energy of nanowire shows anopposite change. Both the potential and surface energy of [110]nanowire are the lowest among all three orientational nanowires,which helps to explain why Au nanowires possess a [110] preferredorientation during the experimental growth proceeds.