Pulling Monatomic Gold Wires with Single Molecules: An Ab Initio Simulation

Daniel Krüger, Harald Fuchs, Roger Rousseau, Dominik Marx, Michele Parrinello

Research output: Contribution to journalArticlepeer-review

166 Citations (Scopus)


Car-Parrinello molecular dynamics simulations demonstrate that pulling a single thiolate molecule anchored on a stepped gold surface does not preferentially break the sulfur-gold chemical bond. Instead, it is found that this process leads to the formation of a monoatomic gold nanowire, followed by breaking a gold-gold bond with a rupture force of about 1.2 nN. The simulations also indicate that previous single-molecule thiolate-gold and gold-gold rupture experiments both probe the same phenomenon, namely, the breaking of a gold-gold bond within a gold nanowire.

Original languageEnglish
JournalPhysical review letters
Issue number18
Publication statusPublished - 2002

ASJC Scopus subject areas

  • Physics and Astronomy(all)

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