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The method outlined in the present paper gives a conductance of 1.3× 10-4 g0 for a hollow-hollow gold-octanedithiol-gold junction, in good agreement with the experimental results of Ref..
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The method outlined in the present paper gives a conductance of 1.3× 10-4 g0 for a hollow-hollow gold-octanedithiol-gold junction, in good agreement with the experimental results of Ref..
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Here, we assume that small changes in the top-bound geometry's Au-S-C bond angle are energetically favored over the monatomic chain-forming process of Ref.. If not, both geometries would exhibit the unsloped conductance plateaus seen in experiment.
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The greater length of stretching sometimes observed in the experiments is presumably due to motion within the larger experimental system, outside the scope of the present study.
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