Rights statement: © 2011 American Physical Society
Final published version, 706 KB, PDF document
Research output: Contribution to Journal/Magazine › Journal article › peer-review
Article number | 276801 |
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<mark>Journal publication date</mark> | 28/12/2011 |
<mark>Journal</mark> | Physical review letters |
Issue number | 27 |
Volume | 107 |
Number of pages | 5 |
Publication Status | Published |
<mark>Original language</mark> | English |
We demonstrate a self-contained methodology for predicting conductance histograms of atomic and molecular junctions. Fast classical molecular-dynamics simulations are combined with accurate density functional theory calculations predicting both quantum transport properties and molecular-dynamics force field parameters. The methodology is confronted with experiments on atomic-sized indium nanojunctions. Beside conductance histograms the distribution of individual channel transmission eigenvalues is also determined by fitting the superconducting subgap features in the I-V curves. The remarkable agreement in the evolution of the channel transmissions demonstrates that the simulated ruptures are able to reproduce a realistic statistical ensemble of contact configurations, whereas simulations on selected ideal geometries show strong deviations from the experimental observations.