Defects in ultrathin copper nanowires: Atomistic simulations

We have performed atomistic simulations for cylindrical multishell (CMS)-type Cu nanowires containing defects. Our investigation has revealed some physical properties that have not been detected in previous studies that have considered defect-free nanowires. Since the vacancy formation energy is lowest in the core of a CMS-type nanowire, a vacancy formed in the outer shell of a CMS-type nanowire naturally migrates toward the core. The maximum of the formation energy of an adhered atom on the surface of a CMS-type nanowire was modeled using a 16-11-6-1 nanowire. The formation energy of an adhered atom decreased when the diameter of the CMS-type nanowire was either above or below the diameter of the peak energy maximum. This investigation found three recombination mechanisms for the vacancy-adhered atom pairs: (i) by direct recombination, (ii) by a kick-in recombination, and (iii) by a ring recombination. Vacancy formation energy calculations show that an onionlike cluster with a hollow was formed, and molecular-dynamics simulations for various CMS-type nanowires found that vacancies migrated towards the core. From these, we obtained basic information on the formation of hollow CMS-type metal nanowires (metal nanotubes).