Physics – Condensed Matter – Mesoscale and Nanoscale Physics
Scientific paper
2009-07-27
Physics
Condensed Matter
Mesoscale and Nanoscale Physics
5 pages, 4 figures, 1 table, submitted
Scientific paper
We report theoretical investigations on the role of contact formation process and its resulting structures to quantum transport in molecular wires and show that these processes critically control charge conduction. It was found, for Au(111)/1,4-benzenedithiol(BDT)/Au(111) junctions, the hydrogen atom in the thiol groups is energetically non-dissociative after the contact formation. The calculated conductances and junction breakdown forces of H-non-dissociative Au/BDT/Au devices are consistent with the experimental values, while the H-dissociated devices give conductances more than an order of magnitude larger. The results can be well understood by examining the scattering states that traverse the contacts. This work clearly demonstrates that the contact formation process must be carefully understood in order to correctly capture quantum transport properties of molecular nanoelectronics.
Guo Hong
Ji Wei
Ning Zhanyu
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