Structural origins of conductance fluctuations in gold-thiolate molecular transport junctions

Journal of Physical Chemistry Letters

Volumn 4, Issue 6, 2013, Pages 887-891

  French, William R ^a   Iacovella, Christopher R ^a   Rungger, Ivan ^b   Souza, Amaury Melo ^b   Sanvito, Stefano ^b   Cummings, Peter T ^a,c  

^a VANDERBILT UNIVERSITY   (United States)

^b TRINITY COLLEGE DUBLIN   (Ireland)

^c OAK RIDGE NATIONAL LABORATORY   (United States)

Author keywords

benzenedithiol; conductance calculations; density functional theory; electron transport; gold nanowires; molecular heterojunction electronics; molecular simulation; molecular transport junctions

Indexed keywords

BENZENEDITHIOL; ELECTRON TRANSPORT; GOLD NANOWIRE; MOLECULAR SIMULATIONS; MOLECULAR TRANSPORT JUNCTIONS;

DENSITY FUNCTIONAL THEORY; ELECTRODES; GOLD; HETEROJUNCTIONS; MODEL STRUCTURES; NANOWIRES;

ELECTRIC CONDUCTANCE;

EID: 84875494670     PISSN: None     EISSN: 19487185     Source Type: Journal    
DOI: 10.1021/jz4001104     Document Type: Article

References (43)

1. McCreery, R. L.; Bergren, A. J. Progress with Molecular Electronic Junctions: Meeting Experimental Challenges in Design and Fabrication Adv. Mater. 2009, 21, 4303-4322
2. Ulrich, J.; Esrail, D.; Pontius, W.; Venkataraman, L.; Millar, D.; Doerrer, L. Variability of Conductance in Molecular Junctions J. Phys. Chem. B 2006, 110, 2462-2466
3. Malen, J. A.; Doak, P.; Baheti, K.; Tilley, T. D.; Majumdar, A.; Segalman, R. A. The Nature of Transport Variations in Molecular Heterojunction Electronics Nano Lett. 2009, 9, 3406-3412
4. Venkataraman, L.; Klare, J. E.; Nuckolls, C.; Hybertsen, M. S.; Steigerwald, M. L. Dependence of Single-Molecule Junction Conductance on Molecular Conformation Nature 2006, 442, 904-907
5. Kiguchi, M.; Nakashima, S.; Tada, T.; Watanabe, S.; Tsuda, S.; Tsuji, Y.; Terao, J. Single-Molecule Conductance of p-Conjugated Rotaxane: New Method for Measuring Stipulated Electric Conductance of p-Conjugated Molecular Wire Using STM Break Junction Small 2012, 8, 726-730
6. Kim, Y.; Pietsch, T.; Erbe, A.; Belzig, W.; Scheer, E. Benzenedithiol: A Broad-Range Single-Channel Molecular Conductor Nano Lett. 2011, 11, 3734-3738
7. Haiss, W.; Wang, C.; Jitchati, R.; Grace, I.; Martin, S.; Batsanov, A. S.; Higgins, S. J.; Bryce, M. R.; Lambert, C. J.; Jensen, P. S. Variable Contact Gap Single-Molecule Conductance Determination for a Series of Conjugated Molecular Bridges J. Phys.: Condens. Matter 2008, 20, 374119
8. Tsutsui, M.; Teramae, Y.; Kurokawa, S.; Sakai, A. High-Conductance States of Single Benzenedithiol Molecules Appl. Phys. Lett. 2006, 89, 163111
9. Tsutsui, M.; Taniguchi, M.; Kawai, T. Atomistic Mechanics and Formation Mechanism of Metal-Molecule-Metal Junctions Nano Lett. 2009, 9, 2433-2439
10. Frei, M.; Aradhya, S. V.; Hybertsen, M. S.; Venkataraman, L. Linker Dependent Bond Rupture Force Measurements in Single-Molecule Junctions J. Am. Chem. Soc. 2012, 134, 4003-4006
11. Arroyo, C. R.; Leary, E.; Castellanos-Gomez, A.; Rubio-Bollinger, G.; Teresa Gonzalez, M.; Agrait, N. Influence of Binding Groups on Molecular Junction Formation J. Am. Chem. Soc. 2011, 133, 14313-14319
12. Yokota, K.; Taniguchi, M.; Tsutsui, M.; Kawai, T. Molecule-Electrode Bonding Design for High Single-Molecule Conductance J. Am. Chem. Soc. 2010, 132, 17364-17365
13. Huang, Z.; Chen, F.; Bennett, P. A.; Tao, N. Single Molecule Junctions Formed via Au-Thiol Contact: Stability and Breakdown Mechanism J. Am. Chem. Soc. 2007, 129, 13225-13231
14. Bruot, C.; Hihath, J.; Tao, N. Mechanically Controlled Molecular Orbital Alignment in Single Molecule Junctions Nat. Nanotechnol. 2012, 7, 35-40
15. Xiao, X.; Xu, B.; Tao, N. Measurement of Single Molecule Conductance: Benzenedithiol and Benzenedimethanethiol Nano Lett. 2004, 4, 267-271
16. Andrews, D. Q.; Van Duyne, R. P.; Ratner, M. A. Stochastic Modulation in Molecular Electronic Transport Junctions: Molecular Dynamics Coupled with Charge Transport Calculations Nano Lett. 2008, 8, 1120-1126
17. Kim, H. S.; Kim, Y.-H. Conformational and Conductance Fluctuations in a Single-Molecule Junction: Multiscale Computational Study Phys. Rev. B 2010, 82, 075412
18. Sergueev, N.; Tsetseris, L.; Varga, K.; Pantelides, S. Configuration and Conductance Evolution of Benzene-Dithiol Molecular Junctions under Elongation Phys. Rev. B 2010, 82, 073106
19. Pontes, R. B.; Rocha, A. R.; Sanvito, S.; Fazzio, A.; Roque da Silva, A. J. Ab Initio Calculations of Structural Evolution and Conductance of Benzene-1,4-dithiol on Gold Leads ACS Nano 2011, 5, 795-804
20. Reuter, M. G.; Hersam, M. C.; Seideman, T.; Ratner, M. A. Signatures of Cooperative Effects and Transport Mechanisms in Conductance Histograms Nano Lett. 2012, 12, 2243-2248
21. Rashkeev, S. N.; Lupini, A. R.; Overbury, S. H.; Pennycook, S. J.; Pantelides, S. T. Role of the Nanoscale in Catalytic CO Oxidation by Supported Au and Pt Nanostructures Phys. Rev. B 2007, 76, 035438
22. Cossaro, A.; Mazzarello, R.; Rousseau, R.; Casalis, L.; Verdini, A.; Kohlmeyer, A.; Floreano, L.; Scandolo, S.; Morgante, A.; Klein, M. L. X-ray Diffraction and Computation Yield the Structure of Alkanethiols on Gold(111) Science 2008, 321, 943-946
23. Hakkinen, H. The Gold-Sulfur Interface at the Nanoscale Nat. Chem. 2012, 4, 443-455
24. Strange, M.; Lopez-Acevedo, O.; Hakkinen, H. Oligomeric Gold-Thiolate Units Define the Properties of the Molecular Junction between Gold and Benzene Dithiols J. Phys. Chem. Lett. 2010, 1, 1528-1532
25. Pu, Q.; Leng, Y.; Zhao, X.; Cummings, P. T. Molecular Simulation Studies on the Elongation of Gold Nanowires in Benzenedithiol J. Phys. Chem. C 2010, 114, 10365-10372
26. French, W. R.; Iacovella, C. R.; Cummings, P. T. Large-Scale Atomistic Simulations of Environmental Effects on the Formation and Properties of Molecular Junctions ACS Nano 2012, 6, 2779-2789
27. Li, X.-B.; Wang, H.-Y.; Yang, X.-D.; Zhu, Z.-H.; Tang, Y.-J. Size Dependence of the Structures and Energetic and Electronic Properties of Gold Clusters J. Chem. Phys. 2007, 126, 084505
28. Tavazza, F.; Levine, L. E.; Chaka, A. M. Structural Changes During the Formation of Gold Single-Atom Chains: Stability Criteria and Electronic Structure Phys. Rev. B 2010, 81, 235424
29. Plimpton, S. Fast Parallel Algorithms for Short-Range Molecular-Dynamics J. Comput. Phys. 1995, 117, 1-19
30. Cleri, F.; Rosato, V. Tight-Binding Potentials for Transition-Metals and Alloys Phys. Rev. B 1993, 48, 22-33
31. Leng, Y. S.; Dyer, P. J.; Krstic, P. S.; Harrison, R. J.; Cummings, P. T. Calibration of Chemical Bonding Between Benzenedithiolate and Gold: The Effects of Geometry and Size of Gold Clusters Mol. Phys. 2007, 105, 293-300
32. Rappe, A.; Casewit, C.; Colwell, K.; Goddard, W.; Skiff, W. UFF, a Full Periodic-Table Force-Field For Molecular Mechanics and Molecular-Dynamics Simulations J. Am. Chem. Soc. 1992, 114, 10024-10035
33. Leng, Y.; Krstic, P.; Wells, J.; Cummings, P.; Dean, D. Interaction Between Benzenedithiolate and Gold: Classical Force Field for Chemical Bonding J. Chem. Phys. 2005, 122, 244721
34. Rocha, A.; Garcia-Suarez, V.; Bailey, S.; Lambert, C.; Ferrer, J.; Sanvito, S. Spin and Molecular Electronics in Atomically Generated Orbital Landscapes Phys. Rev. B 2006, 73, 085414
35. Rungger, I.; Sanvito, S. Algorithm for the Construction of Self-Energies for Electronic Transport Calculations Based on Singularity Elimination and Singular Value Decomposition Phys. Rev. B 2008, 78, 035407
36. Ordejon, P.; Artacho, E.; Soler, J. Self-Consistent Order-N Density-Functional Calculations for Very Large Systems Phys. Rev. B 1996, 53, 10441-10444
37. Sanchez-Portal, D.; Ordejon, P.; Artacho, E.; Soler, J. Density-Functional Method for Very Large Systems with LCAO Basis Sets Int. J. Quantum Chem. 1997, 65, 453-461
38. Toher, C.; Sanvito, S. Effects of Self-Interaction Corrections on the Transport Properties of Phenyl-Based Molecular Junctions Phys. Rev. B 2008, 77, 155402
39. Di Ventra, M.; Pantelides, S.; Lang, N. First-Principles Calculation of Transport Properties of a Molecular Device Phys. Rev. Lett. 2000, 84, 979-982
40. Muller, K. Effect of the Atomic Configuration of Gold Electrodes on the Electrical Conduction of Alkanedithiol Molecules Phys. Rev. B 2006, 73
41. Nichols, R. J.; Haiss, W.; Higgins, S. J.; Leary, E.; Martin, S.; Bethell, D. The Experimental Determination of the Conductance of Single Molecules Phys. Chem. Chem. Phys. 2010, 12, 2801-2815
42. Benesch, C.; Cizek, M.; Thoss, M.; Domcke, W. Vibronic Effects on Resonant Electron Conduction Through Single Molecule Junctions Chem. Phys. Lett. 2006, 430, 355-360
43. Frederiksen, T.; Lorente, N.; Paulsson, M.; Brandbyge, M. From Tunneling to Contact: Inelastic Signals in an Atomic Gold Junction from First Principles Phys. Rev. B 2007, 75, 235441