Bianthrone in a single-molecule junction: Conductance switching with a bistable molecule facilitated by image charge effects

Journal of Physical Chemistry C

Volumn 114, Issue 48, 2010, Pages 20686-20695

  Lara Avila, Samuel ^a   Danilov, Andrey ^a   Geskin, Victor ^b   Bouzakraoui, Saïd ^b   Kubatkin, Sergey ^a   Cornil, Jérôme ^b   Bjørnholm, Thomas ^c  

^a CHALMERS UNIVERSITY OF TECHNOLOGY   (Sweden)

^b UNIVERSITY OF MONS   (Belgium)

^c UNIVERSITY OF COPENHAGEN   (Denmark)

Author keywords

[No Author keywords available]

Indexed keywords

ACTIVATION ENERGY; ISOMERIZATION; ISOMERS; PLANTS (BOTANY); POTENTIAL ENERGY; QUANTUM CHEMISTRY; QUANTUM THEORY; SWITCHING; TEMPERATURE DISTRIBUTION;

CONDUCTANCE SWITCHING; IMAGE-CHARGE EFFECTS; ISOLATED MOLECULES; ISOMERIZATION BARRIERS; QUANTUM CHEMICAL CALCULATIONS; SINGLE-MOLECULE JUNCTIONS; SWITCHING BEHAVIORS; TEMPERATURE DEPENDENCE;

MOLECULES;

EID: 78650090981     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp1060667     Document Type: Article

References (40)

1. Joachim, C; Ratner, M. A. Proc. Natl. Acad. Sci. U.S.A. 2005, 102, 8801.
2. Park, H.; Park, J.; Lim, A. K. L.; Anderson, E. H.; Alivisatos, A. P.; McEuen, P. L. Nature 2000, 407, 57.
3. Reed, M. A.; Zhou, C.; Muller, C. J.; Burgin, T. P.; Tour, J. M. Science 1997, 278, 252.
4. Kubatkin, S.; Danilov, A.; Hjort, M.; Cornil, J.; Brédas, J.-L.; Stuhr-Hansen, N.; Hedegård, P.; Bjørnholm, T. Nature 2003, 425, 698.
5. Kubatkin, S.; Danilov, A.; Hjort, M.; Cornil, J.; Brédas, J.-L.; Stuhr-Hansen, N.; Hedegård, P.; Bjørnholm, T. Curr. Appl. Phys. 2004, 4, 554.
6. Lörtscher, E.; Ciszek, J. W.; Tour, J.; Riel, H. Small 2006, 2, 973.
7. Pan, S.; Fu, Q.; Huang, T.; Zhao, A.; Wang, B.; Luo, Y.; Yang, J.; Hou, J. Proc. Natl. Acad. Sci. U.S.A. 2009, 106, 15259.
8. He, J.; Chen, F.; Liddell, P. A.; Andreasson, J.; Straight, S. D.; Gust, D.; Moore, T. A.; Moore, A. L.; Li, J.; Sankey, O. F.; Lindsay, S. M. Nanotechnology 2005, 16, 695.
9. Fleming, C.; Long, D.-L.; McMillan, N.; Johnston, J.; Bovet, N.; Dhanak, V.; Gadegaard, N.; Kögerler, P.; Cronin, L.; Kadodwala, M. Nat. Nanotechnol. 2008, 3, 229.
10. Danilov, A. V.; Hedegård, P.; Golubev, D. S.; Bjørnholm, T.; Kubatkin, S. E. Nano Lett. 2008, 8, 2393.
11. Choi, B.-Y.; Kahng, S.-J.; Kim, S.; Kim, H.; Kim, H. W.; Song, Y. J.; Ihm, J.; Kuk, Y. Phys. Rev. Lett. 2006, 96, 156106.
12. Kumar, A. S.; Ye, T.; Takami, T.; Yu, B.-C.; Flatt, A. K.; Tour, J. M.; Weiss, P. S. Nano Lett. 2008, 8, 1644.
13. Donhauser, Z. J.; Mantooth, B. A.; Kelly, K. F.; Bumm, L. A.; Monnell, J. D.; Stapleton, J. J.; Price, D. W., Jr.; Rawlett, A. M.; Allara, D. L.; Tour, J. M.; Weiss, P. S. Science 2001, 292, 2303.
14. Loppacher, Ch.; Guggisberg, M.; Pfeiffer, O.; Meyer, E.; Bammerlin, M.; Lüthi, R.; Schlittler, R.; Gimzewski, J. K.; Tang, H.; Joachim, C. Phys. Rev. Lett. 2003, 90, 066107.
15. Luo, Y.; Collier, C. P.; Jeppesen, J. O.; Nielsen, K. A.; DeIonno, E. ; Ho, G.; Perkins, J.; Tseng, H.-R.; Yamamoto, T.; Stoddart, J. F.; Heath, J. R. ChemPhysChem 2002, 3, 519.
16. Collier, C. P.; Mattersteig, G.; Wong, E. W.; Luo, Y.; Beverly, K.; Sampaio, J.; Raymo, F. M.; Stoddart, J. F.; Heath, J. R. Science 2000, 289, 1172.
17. Kaasbjerg, K.; Flensberg, K. Nano Lett. 2008, 8, 3809.
18. Thygesen, K. S.; Rubio, A. Phys. Rev. Lett. 2009, 102, 046802.
19. Korenstein, R.; Muszkat, K. A.; Sharafy-Ozeri, S. J. Am. Chem. Soc. 1973, 95, 6177.
20. Biedermann, P. U.; Stezowski, J. J.; Agranat, I. Eur. J. Org. Chem. 2001, 15.
21. Biedermann, P. U.; Stezowski, J. J.; Agranat, I. Overcrowded Polyciclic Aromatic Enes. Advances in Theoretically interesting molecules; JAI Press: 1998; Vol. 4, pp 245-322.
22. Kikuchi, O.; Kawakami, Y. J. Mol. Struct. THEOCHEM 1986,137, 365.
23. Olsen, B. A.; Evans, D. H. J. Am. Chem. Soc. 1981, 103, 839.
24. Neta, P.; Evans, D. H. J. Am. Chem. Soc. 1981, 103, 7041.
25. Jørgensen, M.; Lerstrup, K.; Frederiksen, P.; Bjørnholm, T.; Sommer-Larsen, P.; Schaumburg, K.; Brunfeldt, K.; Bechgaard, K. J. Org. Chem. 1993, 58, 2785.
26. Sommer-Larsen, P.; Bjørnholm, T.; Jørgensen, M.; Lerstrup, K.; Frederiksen, P.; Schaumburg, K.; Brunfeldt, K.; Bechgaard, K.; Roth, S.; Poplawski, J.; Byrne, H.; Anders, J.; Eriksson, L.; Wilbrandt, R.; Frederiksen, J. Mol. Cryst. Liq. Cryst. 1993, 234, 89.
27. Cuberes, M. T.; Schlittler, R. R.; Jung, T. A.; Schaumburg, K.; Gimzewski, J. K. Surf. Sci. 1997, 383, 37.
28. Kubatkin, S. E.; Danilov, A. V.; Olin, H.; Claeson, T. J. Low Temp. Phys. 2000, 118, 307.
29. Danilov, A. V.; Kubatkin, S. E.; Kafanov, S. G.; Bjørnholm, T. Faraday Discuss. 2006, 131, 337.
30. Feynman, R. Frontiers in Physics, Statistical Mechanics; Adison-Wesley Publishing Co.: New York, NY, U.S., 1972; p 53.
31. Brandbyge, M.; Hedegård, P. Phys. Rev. Lett. 1994, 72, 2919.
32. For an arbitrary shape of potential barrier the tunneling rate depends both on the barrier height and on the barrier width. But for a truncated harmonic potential the height and the width are related so that the tunneling rate depends on a single parameter, w0.
33. Here we assume (and the calculations presented below justify this assumption) that the molecular distortion due to interation with surface and/or bias-induced elecric field is moderate, so that the frequencies of intramolecular vibrations are not disturbed much.
34. 5 On-Off switchings, see refs 10 and 29.
35. 4 (mean time between failures) for standard non-volatile CMOS switch.
36. Agranat, I.; Tapuhi, Y. J. Org. Chem. 1979, 44, 1941.
37. Agranat, I.; Kalisky, O.; Tapuhi, Y. J. Org. Chem. 1979, 44, 1949.
38. Agranat, I.; Tapuhi, Y. J. Am. Chem. Soc. 1976, 98, 615.
39. Lang, N. D.; Kohn, W. Phys. Rev. B 1973, 7, 3541.
40. It should be noted that the structure obtained as a result of this optimization cannot be rigorously called the transition state. Indeed, TS identification normally requires fully unrestricted geometry optimization and vibrational mode check, which is not feasible in our model with the constraints imposed. Still, there all grounds to believe that the structure discussed is close to the true TS at the surface, as molecular rearrangement at the surface anyway logically has to follow a pathway similar to that of the free molecule. Note also that this TS-like structure is indeed stabilized by the presence of the image charges as the molecule is pressed to the surface by attraction: with the image charges removed, still in the presence of surface constraints, the structure unfolds to one of the isomers (B for the anion, A for the neutral).