Electronic transport properties of the Au nanostructure are investigated using both experimental and theoretical analysis. Experimentally, stable Au nanowires were created using a mechanically controllable break junction in air, and simultaneous current-voltage $(I-V)$ and differential conductance $\delta I/\delta V$ data were measured. The atomic device scale structures are mechanically very stable up to bias voltage $V_b\sim 0.6\hspace{0.5em}\mathrm{V}$ and have a lifetime of a few minutes. Facilitated by a shape function data analysis technique which finger prints electronic properties of the atomic device, our data show clearly differential conductance fluctuations with an amplitude $>1\%$ at room temperature and a nonlinear $I-V$ characteristics. To understand the transport features of these atomic scale conductors, we carried out ab initio calculations on various Au atomic wires. The theoretical results demonstrate that transport properties of these systems crucially depend on the electronic properties of the scattering region, the leads, and most importantly the interaction of the scattering region with the leads. For ideal, clean Au contacts, the theoretical results indicate a linear $I-V$ behavior for bias voltage $V_b<0.5\mathrm{}\hspace{0.5em}\mathrm{V}.$ When sulfur impurities exist at the contact junction, nonlinear $I-V$ curves emerge due to a tunneling barrier established in the presence of the S atom. The most striking observation is that even a single S atom can cause a qualitative change of the $I-V$ curve from linear to nonlinear. A quantitatively favorable comparison between experimental data and theoretical results is obtained. We also report other results concerning quantum transport through Au atomic contacts.

• Received 5 June 2001

DOI:https://doi.org/10.1103/PhysRevB.65.195419