Icosahedral Ni nanowires formed from nanocontacts breaking: Identification and characterization by Molecular Dynamics

Peláez, Samuel and Serena, Pedro A. and Guerrero Contreras, Carlos Luis and Paredes, Ricardo and García Mochales, Pedro (2011). Icosahedral Ni nanowires formed from nanocontacts breaking: Identification and characterization by Molecular Dynamics. "Current Nanoscience", v. 7 (n. 2); pp. 219-226. ISSN 1573-4137.

Description

Title: Icosahedral Ni nanowires formed from nanocontacts breaking: Identification and characterization by Molecular Dynamics
Author/s:
  • Peláez, Samuel
  • Serena, Pedro A.
  • Guerrero Contreras, Carlos Luis
  • Paredes, Ricardo
  • García Mochales, Pedro
Item Type: Article
Título de Revista/Publicación: Current Nanoscience
Date: April 2011
ISSN: 1573-4137
Volume: 7
Subjects:
Faculty: E.T.S.I. Industriales (UPM)
Department: Ingeniería Nuclear [hasta 2014]
Creative Commons Licenses: Recognition - No derivative works - Non commercial

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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 this algorithm allows the identification of pentagonal rings forming the icosahedral 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 4K and 865K, stretched along the [111], [100] and [110] directions. We studied statistically the formation of pentagonal nanowires obtaining the distributions of length Lpm and number of rings np as function of the temperature. The Lpm distribution presents a peaked shape, with peaks located at fixed distances whose separation corresponds to the distance between two consecutive pentagonal rings.

More information

Item ID: 13690
DC Identifier: http://oa.upm.es/13690/
OAI Identifier: oai:oa.upm.es:13690
Official URL: http://www.benthamscience.com/cnano/
Deposited by: Memoria Investigacion
Deposited on: 10 Oct 2012 09:37
Last Modified: 21 Apr 2016 13:01
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