Conformational molecular rectifiers

Nano Letters

Volumn 4, Issue 4, 2004, Pages 591-595

  Troisi, Alessandro ^a,b   Ratner, Mark A ^a  

^a NORTHWESTERN UNIVERSITY   (United States)

^b UNIVERSITY OF BOLOGNA   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

SILICON;

ARTICLE; CALCULATION; CONFORMATION; ELECTRIC POTENTIAL; MATHEMATICAL COMPUTING; MODULATION; MOLECULAR MECHANICS; STEREOCHEMISTRY; TEMPERATURE; THERMODYNAMICS;

EID: 2342564351     PISSN: 15306984     EISSN: None     Source Type: Journal    
DOI: 10.1021/nl0352088     Document Type: Article

References (26)

1. Joachim, C.; Gimzewski, J. K.; Aviram, A. Nature 2000, 408, 541.
2. Molecular Electronics: Science and Tecnology; Aviram, A., Ratner, M., Eds.; New York Academy of Science: New York, 1998.
3. Wong, E. W.; Collier, C. P.; Behloradsky, M.; Raymo, F. M.; Stoddart, J. F.; Heath, J. R. J. Am. Chem. Soc. 2000, 122, 5831.
4. Martin, A. S.; Sambles, J. R.; Ashwell, G. J. Phys. Rev. Lett. 1993, 70, 218.
5. Metzger, R. M. Acc. Chem. Res. 1999, 32, 950-957.
6. Xu, T.; Peterson, I. R.; Lakshmikantham, M. V.; Metzger, R. M. Angew. Chem., Int. Ed. 2001, 40, 1749.
7. Datta, S. Electronic Transport in Mesoscopic Systems; Cambridge University Press: Cambridge, 1995.
8. Nitzan, A. Annu. Rev. Phys. Chem. 2001, 52, 681.
9. Nitzan, A.; Ratner, M. A. Science 2003, 300, 1384.
10. Zhou, C.; Deshpande, M. R.; Reed, M. A.; Jones, L., II; Tour, J. M. Appl. Phys. Lett. 1997, 71, 611.
11. Chabinyc, M. L.; Chen, X. X.; Holmlin, R. E.; Jacobs, H.; Skulason, H.; Frisbie, C. D.; Mujica, V.; Ratner, M. A.; Rampi, M. A.; Whitesides, G. M. J. Am. Chem. Soc. 2002, 124, 11730.
12. Troisi, A.; Ratner, M. A. J. Am. Chem. Soc. 2002, 124, 14528.
13. Kornilovitch, P. E.; Bratkovsky, A. M.; Williams, R. S. Phys. Rev. B 2002, 66, 245413.
14. Ghosh, A. W.; Rakshit, T.; Datta, S. in preparation (preprint available at http://arxiv.org/pdf/cond-maty0212166.pdf).
15. Troisi, A.; Ratner, M. A.; Nitzan, A. J. Chem. Phys. 2003, 118, 6072.
16. Mujica, V.; Ratner, M. A.; Nitzan, A. Chem. Phys. 2002, 281, 147.
17. Polarization-driven deformation can be also used to drive the stereochemical change.
18. Godinez, C. E.; Zepeda, G.; Garcia-Garibay, M. A. J. Am. Chem. Soc. 2002, 124, 4701.
19. Clarke, L. I.; Horinek, D.; Kottas, G. S.; Varaksa, N.; Magnera, T. F.; Hinderer, T. P.; Horansky, R. D.; Michl, J.; Price, J. C. Nanotechnology 2002, 13, 533.
20. B3LYP calculations with 6-31G* basis on the organic fragment and SBKJC pseudopotential for the metal atoms. S is placed in the hollow site, 1.9 A from the surface.
21. 2. Green's function matrix elements are easily computed from molecular orbital quantum chemical calculations (e.g., see eq 31 of ref 15).
22. Zimmt, M. B.; Waldeck, A. M. J. Phys. Chem. A 2003, 107, 3580.
23. The subsystem treated quantum chemically is enclosed by a dotted line in Figure 3 (dangling bonds are saturated with hydrogen). The nonbonded interaction between the gold surface and the mobile bridge is added to the quantum chemical energy, including the image dipole interaction between the molecule and the electrodes. The left and right fragments are constrained to the distance and orientations fixed by the spacer. Single points on the PES and molecular dipoles were computed at the B3LYP/6-31G* level using the HF/3-21G* optimized structure.
24. Levine, R. D.; Bernstein, R. B. Molecular reaction dynamics and chemical reactivity; Oxford University Press: New York, 1987.
25. Vacek, J.; Michl, J. Proc. Natl. Acad. Sci. U.S.A. 2001, 98, 5481.
26. -1.