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Statistical analysis of stretched aluminum nanowires

AuthorsAbad, Enrique; González, Carlos ; Martínez, José I. ; Flores, Fernando; Ortega, José
Metal nanowires
Density functional theory
Conductance histogram
Issue Date2014
CitationJournal of Nanoparticle Research 16: 2262 (2014)
AbstractWe present a statistical analysis of the mechanical and transport properties of stretched Al nanowires. A molecular dynamics density functional theory is used in combination with annealing techniques to analyze a large amount of stretching processes and new realistic geometries. From these calculations, we generate a conductance histogram that is compared with the experimental evidence. New particular geometries appear frequently, and a correlation between these new structures and the peaks in the conductance histogram can be fairly established. In particular, at the first stages of the nanowire elongation, we find a configuration with Al-Al bonds oriented along the stretching direction that is related to the peak appearing at 3 G 0 in the conductance histogram. Besides, an Al-Al dimer is found in most of the cases at the nanowire neck in the last stage of the nanowire stretching, just before the breaking point; this configuration is reflected in the peak found in the conductance histogram at 1 G 0. © 2014 Springer Science+Business Media Dordrecht.
Identifiersdoi: 10.1007/s11051-014-2262-0
issn: 1388-0764
e-issn: 1572-896X
Appears in Collections:(ICMM) Artículos
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