Identification and characterization of icosahedral metallic nanowires

TL;DR

This paper introduces an algorithm to identify and analyze icosahedral nanowire structures in molecular dynamics simulations, revealing how temperature influences their formation and length.

Contribution

The paper presents a novel algorithm for detecting and characterizing icosahedral nanowires in molecular dynamics simulations of metallic nanowires.

Findings

The algorithm effectively distinguishes pentagonal rings from other structures.

Pentagonal nanowire lengths have a peaked distribution related to ring spacing.

Temperature affects the maximum length and number of pentagonal rings.

Abstract

We present and discuss an algorithm to identify and 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 icosahedral structure as well as the determination of its number, and the maximum length of the pentagonal nanowire. 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 4K and 865K, stretched along the [100] direction. We studied statistically the formation of pentagonal nanowires obtaining the distributions of the maximum length and number of rings as function of the temperature. The pentagonal nanowire maximum length distribution presents a peaked shape, with peaks locate at fixes distances whose separa-tion corresponds to the distance between two consecutive pentagonal rings.