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

Peláez, Samuel; Serena, Pedro A.; Guerrero Contreras, Carlos Luis; Paredes, Ricardo y 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.

Descripción

Título: Icosahedral Ni nanowires formed from nanocontacts breaking: Identification and characterization by Molecular Dynamics
Autor/es:
  • Peláez, Samuel
  • Serena, Pedro A.
  • Guerrero Contreras, Carlos Luis
  • Paredes, Ricardo
  • García Mochales, Pedro
Tipo de Documento: Artículo
Título de Revista/Publicación: Current Nanoscience
Fecha: Abril 2011
Volumen: 7
Materias:
Escuela: E.T.S.I. Industriales (UPM)
Departamento: Ingeniería Nuclear [hasta 2014]
Licencias Creative Commons: Reconocimiento - Sin obra derivada - No comercial

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Resumen

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.

Más información

ID de Registro: 13690
Identificador DC: http://oa.upm.es/13690/
Identificador OAI: oai:oa.upm.es:13690
URL Oficial: http://www.benthamscience.com/cnano/
Depositado por: Memoria Investigacion
Depositado el: 10 Oct 2012 09:37
Ultima Modificación: 21 Abr 2016 13:01
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