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We have performed atomistic simulations for cylindrical multi-shell(CMS)-type Cu nanowires containing defects. Our investigation has revealed somephysical properties that have not been detected in previous studies that haveconsidered defect-free nanowires. Since the vacancy formation energy is lowestin the core of a CMS-type nanowire, a vacancy formed in the outer shell of aCMS-type nanowire naturally migrates toward the core. The maximum of theformation energy of an adhered atom on the surface of a CMS-type nanowire wasmodeled using a 16-11-6-1 nanowire. The formation energy of an adhered atomdecreased when the diameter of the CMS-type nanowire was either above or belowthe diameter of the peak energy maximum. This investigation found threerecombination mechanisms for the vacancy-adhered atom pairs: (i) by directrecombination, (ii) by a kick-in recombination, and (iii) by a ringrecombination. Vacancy formation energy calculations show that an onion-likecluster with a hollow was formed, and molecular dynamics simulations forvarious CMS-type nanowires found that vacancies migrated towards the core. Fromthese, we obtained basic information on the formation of hollow CMS-type metalnanowires (metal nanotubes) [Y. Oshima, et al., Phys. Rev. B 65, 121401(2002)]

Defects in ultrathin copper nanowires: Atomistic simulations