The structure of ultrathin Ni nanowires

Molecular dynamics (MD) simulations based upon embedded atom method (EAM) potential are employed to explore the structural stability of ultrathin Ni nanowires. The configurations of Ni nanowires with different structure characterized as (m, n) and FCC <1 1 0> are constructed firstly, and then they are suffered from a static relaxation to reach a stable state. The results show that the structures of (4, 2), (5, 3), (5, 4) and (7, 6) are unstable, prone to convert to another structure after static relaxation; furthermore, the non-helical structures (5, 5), (6, 6) and FCC <1 1 0> structures show lower structural energy compared with helical structures (3, 2), (6, 4) and (7, 5) etc.