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Identification and characterization of icosahedral metallic nanowires

Abstract:

We present and discuss an algorithm to identify ans characterize the long icosahedral structures (staggered pentagonal nanowires with 1-5-1-5 atomic structure) that appear in Molecular Dynamics simulations of metallic nanowires of different species subjected to stretching. The use of the algorithm allows the identification of pentagonal rings forming the ico-sahedral structure as well as the determination of its number np, and the maximum length of the pentagonal nanowire Lpm. The algorithm is tested with some ideal structures to show its ability to discriminate between pentagonal rings and other ring structures. We applied the algorithm to Ni nanowires with temperatures ranging between 4 K and 865 K, stretched along the [100] direction. We studied statistically the formation of pentagonal nanowires obtaining the distributions of length Lpm and number of rings n p as function of the temperature. The Lpm distribution presents a peaked shape, with peaks locate at fixes distances whose separation corresponds to the distance between two consecutive pentagonal rings. © 2009 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.