In the field of science and technology, gold plays an indispensable role due to its special physical and chemical properties. Firstly, gold has particular physical properties such as excellent ductility, electrical and thermal conductivity, and infrared reflectivity, so that it is widely used as a coating for materials or as a conductor and contact in electronic devices. Gold also has unique chemical properties and can be acted as a reaction catalyst or used for the preparation of new drugs. In the recent rise of nanoscience research, gold has been widely used in the preparation of nanostructures and probes. For example, the pregnancy test paper commonly used in our lives is the use of colloidal gold to achieve test reporting. Chloroauric acid (HAuCl4), a well-known Au(III) compound, has been widely used as a precursor for the fabrication of gold nanomaterials, and can interact with proteins and nucleic acid bases. As the limited resolution of instruments, characterization methods such as UV-Vis spectroscopy, mass spectrometry, and NMR spectroscopy are not suitable for in-depth exploration of the dynamic interactions between extremely small analytes, including Au(III) compounds, and biological macromolecules at the single molecule level. Previous reports indicate that Au(III) is a potent aquaporin inhibitor but investigations at the level of a single molecule have not been reported. (FEBS letters, 2002, 531 (3): 443-447). It is necessary to develop available analysis methods to monitor these phenomena more clearly.

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.




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