Amine-gold linked single-molecule circuits: experiment and theory.
作者： J. B. Neaton , Hyoung Joon Choi , Steven G. Louie , Latha Venkataraman , Mark S. Hybertsen
DOI: 10.1021/NL072058I
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摘要: A combination of theory and experiment is used to quantitatively understand the conductance single-molecule benzenediamine−gold junctions. newly developed analysis applied a measured junction distribution, based on 59 000 individual traces, which has clear peak at 0.0064 G0 width ±47%. This establishes that distribution originates predominantly from variations in across different junctions rather than during elongation. Conductance calculations density functional (DFT) for 15 distinct geometries show similar spread. We explicitly differences local structure have limited influence because amine−Au bonding motif well-defined flexible, explaining narrow distributions seen experiments. The minimal impact permits an unambiguous comparison calculated values an...
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