Structure and conductance histogram of atomic-sized Au contacts

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DREHER, Markus, Fabian PAULY, Jan HEURICH, Juan Carlos CUEVAS, Elke SCHEER, Peter NIELABA, 2005. Structure and conductance histogram of atomic-sized Au contacts. In: Physical Review B. 72(7), 075435

@article{Dreher2005Struc-9233, title={Structure and conductance histogram of atomic-sized Au contacts}, year={2005}, doi={10.1103/PhysRevB.72.075435}, number={7}, volume={72}, journal={Physical Review B}, author={Dreher, Markus and Pauly, Fabian and Heurich, Jan and Cuevas, Juan Carlos and Scheer, Elke and Nielaba, Peter}, note={Article Number: 075435} }

Dreher, Markus Dreher, Markus Cuevas, Juan Carlos Pauly, Fabian Heurich, Jan eng Heurich, Jan Scheer, Elke deposit-license 2011-03-24T17:54:45Z 2005 Structure and conductance histogram of atomic-sized Au contacts Many experiments have shown that the conductance histograms of metallic atomic-sized contacts exhibit a peak structure, which is characteristic of the corresponding material. The origin of these peaks still remains as an open problem. In order to shed some light on this issue, we present a theoretical analysis of the conductance histograms of Au atomic contacts.We have combined classical molecular dynamics simulations of the breaking of nanocontacts with conductance calculations based on a tight-binding model. This combination gives us access to crucial information such as contact geometries, forces, minimum cross section, total conductance, and transmission coefficients of the individual conduction channels. The ensemble of our results suggests that the<br />low-temperature Au conductance histograms are a consequence of a subtle interplay between mechanical and electrical properties of these nanocontacts. At variance with other suggestions in the literature, our results indicate that the peaks in the Au conductance histograms are not a simple consequence of conductance quantization or the existence of exceptionally stable radii. We show that the main peak in the histogram close to one quantum of conductance is due to the formation of single-atom contacts and chains of gold atoms. Moreover, we present a detailed comparison with experimental results on Au atomic contacts where the individual channel transmissions have been determined. Scheer, Elke First publ. in: Physical Review B 72 (2005), 7, Article 075435 Cuevas, Juan Carlos Nielaba, Peter application/pdf 2011-03-24T17:54:45Z Nielaba, Peter Pauly, Fabian

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