title: Pulling monatomic gold wires with single molecules: an Ab initio simulation.
abstract: 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.
authors.affiliation: Physikalisches Institut, Westfälische Wilhelms-Universität Münster, Wilhelm Klemm-Strasse 10, 48149 Münster, Germany.
authors.forename: Daniel
authors.initials: D
authors.lastname: Krüger
authors.forename: Harald
authors.initials: H
authors.lastname: Fuchs
authors.forename: Roger
authors.initials: R
authors.lastname: Rousseau
authors.forename: Dominik
authors.initials: D
authors.lastname: Marx
authors.forename: Michele
authors.initials: M
authors.lastname: Parrinello