Springer Verlag, Journal of Nanoparticle Research, 2(16)
DOI: 10.1007/s11051-014-2262-0
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We present a statistical analysis of the mechanical and transport properties of stretched Al nanowires using density functional theory molecular dynamics. For this purpose, we have performed many stretching processes using a theoretical annealing technique to generate new realistic geometries and thus explore more efficiently the nanowire configurational phase-space. This procedure has allowed us to generate a conductance histogram that is compared with the experimental evidence. The results show that, for a given elongation, the nanowire presents many different meta-stable configurations, that are local minima of the total energy. We find some particular configurations that appear frequently; a correlation between the peaks in the conductance histogram and these structures can be established. At the first stages of the nanowire elongation we find some configurations with Al-Al bonds oriented along the stretching direction that are related to the peak in the conductance histogram at 3 G0 . Also, a Al-Al dimer is found in most of the cases at the nanowire neck in the last stages of the nanowire stretching, just before the breaking point; this configuration is reflected in the peak found in the conductance histogram at 1 G0 .