Effects of molecular dynamics on electrical conductance of single molecular junction in aqueous solution: First principles calculations

Arihiro Tawara, Tomofumi Tada, Satoshi Watanabe

Research output: Contribution to journalArticle

1 Citation (Scopus)


The electronic transport in benzene-1, 4-dithiolate molecule in aqueous solution sandwiched between gold electrodes have been investigated by the ab initio nonequilibrium Green's function method combined with Car- Parrinello molecular dynamics. We have found that the C-S bond length shows clear negative correlation with the conductance both in aqueous solution and vacuum, whereas the Au-S and C-C bond lengths have little correlation. This originates from large local density of states around C-S bonds at the Fermi level.

Original languageEnglish
Pages (from-to)38-43
Number of pages6
Journale-Journal of Surface Science and Nanotechnology
Publication statusPublished - Jan 23 2010
Externally publishedYes


All Science Journal Classification (ASJC) codes

  • Biotechnology
  • Bioengineering
  • Condensed Matter Physics
  • Mechanics of Materials
  • Surfaces and Interfaces
  • Surfaces, Coatings and Films

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