Exploring the tilt-angle dependence of electron tunneling across molecular junctions of self-assembled alkanethiols

ACS Nano

Volumn 3, Issue 8, 2009, Pages 2073-2080

  Frederiksen, T ^a   Munuera, C ^b   Ocal, C ^b   Brandbyge, M ^c   Paulsson, M ^d   Sanchez Portal, D ^a,e   Arnau, A ^a,e,f  

^a DONOSTIA INTERNATIONAL PHYSICS CENTER DIPC   (Spain)

^b INSTITUT DE CIÈNCIA DE MATERIALS DE BARCELONA ICMAB CSIC   (Spain)

^c TECHNICAL UNIVERSITY OF DENMARK   (Denmark)

^d LINNAEUS UNIVERSITY   (Sweden)

^e CENTRO MIXTO CSIC UPV EHU   (Spain)

^f UNIVERSITY OF THE BASQUE COUNTRY UPV EHU   (Spain)

Author keywords

Alkanethiols; Conducting scanning force microscopy; First principles transport calculations; Molecular junctions; Self assembled monolayers

Indexed keywords

ALKANETHIOLS; AU(1 1 1 ); CONDUCTING SCANNING FORCE MICROSCOPY; CURRENT-VOLTAGE MEASUREMENTS; ELECTRONIC TRANSPORT; FIRST-PRINCIPLES CALCULATION; FIRST-PRINCIPLES TRANSPORT CALCULATIONS; LOAD CONDITION; MOLECULAR CHAINS; MOLECULAR GATES; MOLECULAR JUNCTION; MOLECULAR JUNCTIONS; MOLECULAR LAYER; MOLECULAR LENGTH; SELF-ASSEMBLED; TILT-ANGLE;

ELECTRIC POTENTIAL; SCANNING; SCANNING TUNNELING MICROSCOPY; SOLID STATE PHYSICS; TUNNEL JUNCTIONS; WIND TUNNELS;

SELF ASSEMBLED MONOLAYERS;

EID: 69549111430     PISSN: 19360851     EISSN: 1936086X     Source Type: Journal    
DOI: 10.1021/nn9000808     Document Type: Article

References (35)

1. Aviram, A.; Ratner, M. A. Molecular Rectifiers. Chem. Phys. Lett. 1974, 29, 277-283.
2. Agrait, N.; Yeyati, A. L.; van Ruitenbeek, J. M. Quantum Properties of Atomic-Sized Conductors. Phys. Rep. 2003, 377, 81-279.
3. Quek, S. Y.; Venkataraman, L.; Choi, H. J.; Louie, S. G.; Hybertsen, M. S.; Neaton, J. B. Amine-Gold Linked Single- Molecule Circuits: Experiment and Theory. Nano Lett. 2007, 7, 3477-3482.
4. Hihath, J.; Arroyo, C. R.; Rubio-Bollinger, G.; Tao, N.; Agrait, N. Study of Electron-Phonon Interactions in a Single Molecule Covalently Connected to Two Electrodes. Nano Lett. 2008, 8, 1673-1678.
5. Quek, S. Y.; Kamenetska, M.; Steigerwald, M. L.; Choi, H. J.; Louie, S. G.; Hybertsen, M. S.; Neaton, J. B.; Venkataraman, L. Mechanically Controlled Binary Conductance Switching of a Single-Molecule Junction. Nat. Nanotechnol. 2009, 4, 230-234.
6. Paulsson, M.; Krag, C.; Frederiksen, T.; Brandbyge, M. Conductance of Alkanedithiol Single-Molecule Junctions: A Molecular Dynamics Study. Nano Lett. 2009, 9, 117-121.
7. Li, C.; Pobelov, I.; Wandlowski, T.; Bagrets, A.; Arnold, A.; Evers, F. Charge Transport in Single Au|Alkaneditiol|Au Junctions: Coordination Geometries and Conformational Degrees of Freedom. J. Am. Chem. Soc. 2008, 130, 318-326.
8. Qi, Y.; Ratera, I.; Park, J. Y.; Ashby, P. D.; Quek, S. Y.; Neaton, J. B.; Salmeron, M. Mechanical and Charge Transport Properties of Alkanethiol Self-Assembled Monolayers on a Au(111) Surface: The Role of Molecular Tilt. Langmuir 2008, 24, 2219-2223.
9. Munuera, C. Ph.D. Thesis. Universidad Autónoma de Madrid, 2007.
10. Wang, W.; Lee, T.; Reed, M. Mechanism of Electron Conduction in Self-Assembled Alkanethiol Monolayer Devices. Phys. Rev. B 2003, 68, 035416.
11. Wang, W.; Lee, T.; Reed, M. Electron Tunnelling in Self- Assembled Monolayers. Rep. Prog. Phys. 2005, 68, 523-544.
12. Barrena, E.; Palacios-Lidon, E.; Munuera, C.; Torrelles, X.; Ferrer, S.; Jonas, U.; Salmeron, M.; Ocal, C. The Role of Intermolecular and Molecule-Substrate Interactions in the Stability of Alkanethiol Nonsaturated Phases on Au(111). J. Am. Chem. Soc. 2004, 126, 385-395.
13. Wang, R. Y.; Segalman, R. A.; Majumdar, A. Room Temperature Thermal Conductance of Alkanedithiol Self- Assembled Monolayers. Appl. Phys. Lett. 2006, 89, 173113.
14. Gonzalez, M. T.; Wu, S.; Huber, R.; Van Der Molen, S. J.; Schoenenberger, C.; Calame, M. Electrical Conductance of Molecular Junctions by a Robust Statistical Analysis. Nano Lett. 2006, 6, 2238-2242.
15. Song, H.; Lee, H.; Lee, T. Intermolecular Chain-to-Chain Tunneling in Metal-Alkanethiol-Metal Junctions. J. Am. Chem. Soc. 2007, 129, 3806.
16. Wang, G.; Kim, T.-W.; Lee, H.; Lee, T. Influence of Metal-Molecule Contacts on Decay Coefficients and Specific Contact Resistances in Molecular Junctions. Phys. Rev. B 2007, 76, 205320.
17. Munuera, C.; Barrena, E.; Ocal, C. Scanning Force Microscopy Three-Dimensional Modes Applied to Conductivity Measurements Through Linear-Chain Organic SAMs. Nanotechnology 2007, 18, 125505.
18. Mann, B.; Kuhn, H. Tunneling Through Fatty Acid Salt Monolayers. J. Appl. Phys. 1971, 42, 4398.
19. Akkerman, H. B.; de Boer, B. Electrical Conduction Through Single Molecules and Self-Assembled Monolayers. J. Phys.: Condens. Matter 2008, 20, 013001.
20. Scaini, D.; Castronovo, M.; Casalis, L.; Scoles, G. Electron Transfer Mediating Properties of Hydrocarbons As a Function of Chain Length: A Differential Scanning Conductive Tip Atomic Force Microscopy Investigation. ACS Nano 2008, 2, 507-515.
21. Simmons, J. Generalized Formula for Electric Tunnel Effect Between Similar Electrodes Separated By a Thin Insulating Film. J. Appl. Phys. 1963, 34, 1793.
22. Slowinski, K.; Chamberlain, R.; Miller, C.; Majda, M. Through-Bond and Chain-to-Chain Coupling. Two Pathways in Electron Tunneling Through Liquid Alkanethiol Monolayers on Mercury Electrodes. J. Am. Chem. Soc. 1997, 119, 11910-11919.
23. Wang, G.; Kim, T.-W.; Jo, G.; Lee, T. Enhancement of Field Emission Transport by Molecular Tilt Configuration in Metal-Molecule-Metal Junctions. J. Am. Chem. Soc. 2009, 131, 5980-5985.
24. For instance, as reported in ref 8 at a separation of just 6 Å between the electrodes the conductance is 3 orders of magnitude smaller with a vacuum gap than with butaneditiol (C4) molecules. Direct tunneling contributions are thus negligible.
25. Barrena, E.; Ocal, C.; Salmeron, M. Structure and Stability of Tilted-Chain Phases of Alkanethiols on Au(111). J. Chem. Phys. 2001, 114, 4210-4214.
26. Muller, K. Effect of the Atomic Configuration of Gold Electrodes on the Electrical Conduction of Alkanedithiol Molecules. Phys. Rev. B 2006, 73, 045403.
27. Kaun, C.; Guo, H. Resistance of Alkanethiol Molecular Wires. Nano Lett. 2003, 3, 1521-1525.
28. Kim, Y.-H. Toward Numerically Accurate First-Principles Calculations of Nano-Device Charge Transport Characteristics: The Case of Alkane Single-Molecule Junctions. J. Korean Phys. Soc. 2008, 52, 1181-1186.
29. Paulsson, M.; Brandbyge, M. Transmission Eigenchannels From Nonequilibrium Green's Functions. Phys. Rev. B 2007, 76, 115117.
30. De Renzi, V.; Rousseau, R.; Marchetto, D.; Biagi, R.; Scandolo, S.; del Pennino1, U. Metal Work-Function Changes Induced by Organic Adsorbates: A Combined Experimental and Theoretical Study. Phys. Rev. Lett. 2005, 95, 046804.
31. Rousseau, R.; De Renzi, V.; Mazzarello, R.; Marchetto, D.; Biagi, R.; Scandolo, S.; del Pennino1, U. Interfacial Electrostatics of Self-Assembled Monolayers of Alkane Thiolates on Au(111): Work Function Modification and Molecular Level Alignments. J. Phys. Chem. B 2006, 110, 10862-10872.
32. Nagoya, A.; Morikawa, Y. Adsorption States of Methylthiolate on the Au(111) Surface. J. Phys.: Condens. Matter 2007, 19, 365245.
33. Soler, J. M.; Artacho, E.; Gale, J. D.; Garcia, A.; Junquera, J.; Ordejon, P.; Sanchez-Portal, D. The SIESTA Method for Ab Initio Order-N Materials Simulation. J. Phys.: Condens. Matter 2002, 14, 2745-2779.
34. Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized Gradient Approximation Made Simple. Phys. Rev. Lett. 1996, 77, 3865-3868.
35. Brandbyge, M.; Mozos, J. L.; Ordejon, P.; Taylor, J.; Stokbro, K. Density-Functional Method for Nonequilibrium Electron Transport. Phys. Rev. B 2002, 65, 165401.