Pulling Monatomic Gold Wires with Single Molecules: AnAb InitioSimulation
- 10 October 2002
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review Letters
- Vol. 89 (18) , 186402
- https://doi.org/10.1103/physrevlett.89.186402
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.Keywords
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