Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Atomistic Simulations of Highly Conductive Molecular Transport Junctions
  Under Realistic Conditions   We report state-of-the-art atomistic simulations combined with high-fidelity
conductance calculations to probe structure-conductance relationships in
Au-benzenedithiolate(BDT)-Au junctions under elongation. Our results
demonstrate that large increases in conductance are associated with the
formation of monatomic chains (MACs) of Au atoms directly connected to BDT. An
analysis of the electronic structure of the simulated junctions reveals that
enhancement in the s-like states in Au MACs causes the increases in
conductance. Other structures also result in increased conductance but are too
short-lived to be detected in experiment, while MACs remain stable for long
simulation times. Examinations of thermally evolved junctions with and without
MACs show negligible overlap between conductance histograms, indicating that
the increase in conductance is related to this unique structural change and not
thermal fluctuation. These results, which provide an excellent explanation for
a recently observed anomalous experimental result [Bruot et al., Nature
Nanotech., 2012, 7, 35-40], should aid in the development of mechanically
responsive molecular electronic devices.

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The categories of this paper are: chem-ph
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The categories of this paper are: dg-ga
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The categories of this paper are: adap-org
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The categories of this paper are: math-ph
7
The categories of this paper are: hep-th
1
The categories of this paper are: cs
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The categories of this paper are: chao-dyn
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The categories of this paper are: hep-ex
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The categories of this paper are: astro-ph
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The categories of this paper are: cmp-lg
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The categories of this paper are: econ
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The categories of this paper are: funct-an
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The categories of this paper are: quant-ph
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The categories of this paper are: comp-gas
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The categories of this paper are: q-bio
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The categories of this paper are: patt-sol