Icosahedral Ni Nanowires Formed from Nanocontacts Breaking: Identification and Characterization by Molecular Dynamics
Por:
Peláez S., Serena P.A., Guerrero C., Paredes R., García-Mochales P.
Publicada:
1 abr 2011
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 n(p), and the maximum length of the pentagonal nanowire L(p)(m). 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 L(p)(m) and number of rings n(p) as function of the temperature. The L(p)(m) distribution presents a peaked shape, with peaks loc
Filiaciones:
Peláez S.:
Instituto de Ciencia de Materiales de Madrid, Consejo Superior de Investigaciones Científicas, c/Sor Juana Inés de la Cruz 3,Cantoblanco, Madrid - 28049, Spain
Serena P.A.:
Instituto de Ciencia de Materiales de Madrid, Consejo Superior de Investigaciones Científicas, c/Sor Juana Inés de la Cruz 3,Cantoblanco, Madrid - 28049, Spain
Guerrero C.:
Centro de Física. Instituto Venezolano de, Investigaciones Científicas, Km. 11 Ctra. Panamericana, Altos de Pipe, Estado Miranda, Venezuela
Departamento de Física, Facultad Experimental de Ciencias, La Universidad del Zulia, Maracaibo, Venezuela
Paredes R.:
Univ Nacl Autonoma Mexico, Lab Simulac, Inst Math, Unidad Cuernavaca, Cuernavaca 62251, Morelos, Mexico
García-Mochales P.:
Departamento de Física de la Materia Condensada. Facultad de Ciencias, Universidad Autónoma de Madrid, c/Tomás y Valiente 7, Cantoblanco, Madrid - 28049, Spain
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