Manipulating I-V characteristics of a molecular switch with chemical modifications

Journal of Physical Chemistry C

Volumn 114, Issue 3, 2010, Pages 1655-1662

  Palma, Julio L ^a,b   Cao, Chao ^a,b   Zhang, X G ^c   Krstić, Predrag S ^c   Krause, Jeffrey L ^a,b   Cheng, Hai Ping ^a,b  

^a UNIVERSITY OF FLORIDA   (United States)

^b Oak Ridge National Laboratory ^*  (United States)

^c OAK RIDGE NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AZO GROUP; AZOBENZENE MOLECULES; CHEMICAL STRUCTURE; ELECTRON WITHDRAWING GROUP; ELECTRON-DONATING; ELECTRONIC DEVICE; ELECTRONIC GROUND STATE; FIRST PRINCIPLES METHOD; IV CHARACTERISTICS; MOLECULAR LEVELS; MOLECULAR SWITCHES; NONEQUILIBRIUM GREEN'S FUNCTION TECHNIQUE; ORTHO POSITION;

DENSITY FUNCTIONAL THEORY; ELECTRON TRANSITIONS; ELECTRON TRANSPORT PROPERTIES; GREEN'S FUNCTION; TRANSPORT PROPERTIES;

CHEMICAL MODIFICATION;

EID: 77249155718     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp9062466     Document Type: Article

References (40)

1. Reinerth, W. A.; Jones, L., II; Burgin, T. P.; Zhou, C.; Muller, C. J.; Deshpande, M. R.; Reed, M. A.; Tour, J. M. Molecular scale electronics: syntheses and testing. Nanotechnology 1998, 9, 246.
2. Chen, J.; Reed, M. A.; Rawlett, A. M.; Tour, J. M. Large On-Off Rations and Negative Differential Resistance in a Molecular Electronic Device. Science 1999, 286, 1550.
3. Chen, J.; Reed, M. A. Electronic transport of molecular systems. Chem. Phys. 2002, 281, 127.
4. Petty, M. Bryce, M. R. Bloor, D. An Introduction to Molecular Electronics; Oxford University Press: New York, 1995.
5. Bumm, L. A.; Arnold, J. J.; Cygan, M. T.; Dunbar, T. D.; Burgin, T. P.; Jones, L., II; Allara, D. L.; Tour, J. M.; Weiss, P. S. Are Single Molecular Wires Conducting? Science 1996, 271, 1705.
6. Zhou, C.; Deshpande, M. R.; Reed, M. A.; Jones, L., II; Tour, J. M. Nanoscale metal/self-assembled monolayer/metal heterostructures. Appl. Phys. Lett. 1997, 71, 611.
7. Reed, M. A.; Zhou, C.; Muller, C. J.; Burgin, T. P.; Tour, J. M. Conductance of a Molecular Junction. Science 1997, 278, 252.
8. Kergueris, C.; Bourgoin, J. P.; Palacin, S.; Esteve, D.; Urbina, C.; Magoga, M.; Joachim, C. Electron transport through a metal-moleculemetal junction. Phys. Rev. B 1999, 59, 12505.
9. Lieber, C. M. The Incredible Shrinking Circuit. Sci. Am. 2001, 285, 50.
10. Reed, M. A.; Tour, J. M. Computing with Molecules. Sci. Am. 2000, 282, 86.
11. Zhang, C.; Du, M.-H.; Cheng, H.-P.; Roitberg, A. E.; Krause, J. L. Coherent electron transport through an azobenzene molecule: A light-driven molecular switch. Phys. Rev. Lett. 2004, 92, 158301.
12. Dohno, C.; Uno, S.-N.; Nakatani, K. Photoswitchable Molecular Glue for DNA. J. Am. Chem. Soc. 2007, 126, 11898.
13. Gorostiza, P.; Volgraf, M.; Numano, R.; Szobota, S.; Trauner, D.; Isacoff, E. Y. Mechanisms of photoswitch conjugation and light activation of an ionotropic glutamate receptor. Proc. Natl. Acad. Sci. U.S.A. 2007, 104, 10865.
14. Monti, S.; Orlandi, G.; Palmieri, P. Features of the photochemically active state surfaces of azobenzene. Chem. Phys. 1982, 71, 87.
15. Rau, H. Further evidence for rotation in the n,n* and inversion in the n, n* photoisomerization of azobenzenes. J. Photochem. 1984, 26, 221.
16. Nägele, T.; Hoche, R.; Zinth, W.; Wachtveitl, J. Femtosecond photoisomerization of cis-azobenzene. Chem. Phys. Lett. 1997, 272, 489.
17. Schulze, F. W.; Petrick, H. J.; Cammenga, H. K.; Klinge, H. Thermodynamic properties of the structural analogues benzo[c]-cinnoline, trans-azobenzene and cis-azobenzene. Z. Phys. Chem. Neue. Fol. 1977, 107, 1.
18. Talaty, E. R.; Fargo, J. C. Thermal cis-trans Isomerization of Substituted Azobenzenes. Chem. Commun. (London) 1967, 2, 65.
19. Xiao, X.; Xu, B.; Tao, N. J. Measurements of Single Molecule Conductance: Benzenedithiol and Benzenedimethanethiol. Nano Lett. 2004, 4, 267.
20. Crecca, C.; Roitberg, A. E. Theoretical Study of the Isomerization Mechanism of Azobenzene and Disubstituted Azobenzene Derivatives. J. Phys. Chem. A 2006, 110, 8188.
21. Venkataraman, L.; Park, Y. S.; Whalley, A. C.; Nuckolls, C.; Hybertsen, M. S.; Steigerwald, M. L. Electronics and Chemistry: Varying Single-Molecule Junction Conductance Using Chemical Substituents. Nano Lett. 2007, 7, 502.
22. Huang, J.; Li, Q.; Ren, H.; Su, H.; Shi, Q. W.; Yang, J. Switching Mechanism of Photochromic Diarylethene Derivatives Molecular Junctions. J. Chem. Phys. 2007, 127, 094705.
23. Keldysh, L. V. Diagram Technique for non-equilibrium processes. Sov. Phys. JETP 1965, 20, 1018.
24. Datta, S. Electronic Transport in Mesoscopic Systems; Cambridge University Press: Cambridge, UK, 1997.
25. Datta, S. Quantum Transport; Cambridge University Press: Cambridge, UK, 2005.
26. Kohn, W.; Sham, L. J. Self-Consistent Equations Including Exchange and Correlation Effects. Phys. Rev. A 1965, 140, 1133.
27. Brandbyge, M.; Mozos, J.; Ordejon, P.; Taylor, J.; Stokbro, K. Density-functional method for nonequilibrium electron transport. Phys. Rev. B 2002, 65, 165401.
28. Xue, Y.; Datta, S.; Ratner, M. A. First-Principles Based Matrix Green's Function Approach to Molecular Electronic Devices: General Formalism. Chem. Phys. 2002, 281, 151.
29. Rocha, A. R.; Garcia-Suarez, V.; Bailey, S. W.; Lambert, C. J.; Ferrer, J.; Sanvito, S. Towards Molecular Spintronics. Nat. Mater. 2005, 4, 335.
30. Rocha, A. R.; Garcia-Suarez, V.; Bailey, S. W.; Lambert, C. J.; Ferrer, J.; Sanvito, S. Spin and Molecular Electronics in Atomically Generated Orbital Landscapes. Phys. Rev. B 2006, 73, 085414.
31. 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.
32. Krstić, P. S.; Zhang, X.-G.; Butler, W. H. Generalized conductance formula for the multiband tight-binding model. Phys. Rev. B 2002, 66, 205319.
33. Zhang, X.-G.; Krstić, P. S.; Butler, W. H. Generalized tight-binding approach for molecular electronics modeling. Int. J. Quantum Chem. 2003, 95, 394.
34. Krstić, P. S.; Dean, D. J.; Zhang, X.-G.; Keffer, D.; eng, Y. S. L.; Cummings, P. T.; Wells, J. C. Computational chemistry for molecular electronics. Comput. Mater. Sci. 2003, 28, 321.
35. Junquera, J.; Paz, O.; Sanchez-Portal, D.; Artacho, E. Numerical atomic orbitals for linear-scaling calculations. Phys. Rev. B 2001, 64, 235111.
36. Perdew, J. P. Density-functional approximation for the correlation energy of the inhomogeneous electron gas. Phys. Rev. B 1986, 33, 8822.
37. Monkhorst, H. J.; Pack, J. D. Special points for brillouin-zone integration. Phys. Rev. B 1976, 13, 5188.
38. Monkhorst, H. J.; Pack, J. D. Special points for brillouin-zone integration. Reply. Phys. Rev. B 1976, 16, 1748.
39. Meunier, V.; Krstić, P. S. Enhancement of the Transverse Conductance in DNA Nucleotides. J. Chem. Phys. 2008, 128, 041103.
40. Zhang, C.; He, Y.; Cheng, H.-P.; Xue, Y.; Ratner, M.; Zhang, X.G.; Krstić, P. S. Current-voltage characteristics through a single lightsensitive molecule. Phys. Rev. B 2006, 73, 125445.