Theoretical interpretation of conductivity measurements of a thiotolane sandwich. A molecular scale electronic controller

Journal of the American Chemical Society

Volumn 120, Issue 16, 1998, Pages 3970-3974

  Seminario, Jorge M ^a   Zacarias, Angelica G ^a   Tour, James M ^a  

^a UNIVERSITY OF SOUTH CAROLINA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ARTICLE; CONFORMATIONAL TRANSITION; ELECTRON TRANSPORT; MOLECULAR DYNAMICS; MOLECULAR INTERACTION; QUANTUM THEORY; REACTION ANALYSIS; STRUCTURE ANALYSIS;

EID: 0032577022     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja973639k     Document Type: Article

References (32)

1. (a) 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. Science 1996, 271, 1705-1707.
2. (b) Jones, L., II; Schumm, J. S.; Tour, J. M. J. Org. Chem. 1997, 62, 1388-1410.
3. (c) Reed, M. A.; Zhou, C.; Muller, C. J.; Burgin, T. P.; Tour, J. M. Science 1997, 278, 252-254.
4. Wu, R.; Schumm, J. S.; Pearson, D. L.; Tour, J. M. J. Org. Chem. 1997, 61, 6906-6921.
5. Samanta, M. P.; Tian, W.; Datta, S.; Henderson, J. I.; Kubiak, C. P. Phys. Rev. B 1996, 53, R7626-R7629.
6. For an analogous study on biphenylthiol sandwiched between Au and Ti electrodes in a nanopore junction see: Zhou, C.; Deshpande, M. R.; Reed, M. A.; Jones, L., II; Tour, J. M. Appl. Phys. Lett. 1997, 71, 611-613. More recent experimental results have been obtained for thiotolane and they will be published separately.
7. Seminario, J. M.; Politzer, P., Eds.; Modern Density Functional Theory: A Tool for Chemistry; Elsevier: Amsterdam, 1995; p 405.
8. Seminario, J. M., Ed. Recent Developments and Applications of Modern Density Functional Theory; Elsevier: Amsterdam, 1996; p 900.
9. Chong, D. P., Ed. Recent Advances in Density Functional Theory (Part I); World Scientific: Singapore, 1995; p 413.
10. Parr, R. G.; Yang, W. Density Functional Theory of Atoms and Molecules; Oxford University Press: Oxford, 1989.
11. Kryachko, E. S.; Ludeña, E. Energy Density Functional Theory of Many-electron Systems; Academic: New York, 1990.
12. Dreizler, R. M.; Gross, E. K. U. Density Functional Theory; Springer-Verlag: Berlin, 1990.
13. Labanowski, J. K.; Andzelm, J. W., Eds.; Density Functional Methods in Chemistry; Springer: New York, 1991; p 443.
14. Becke, A. D. J. Chem. Phys. 1993, 98, 5648-5652.
15. Perdew, J. P. In Electronic Structure of Solids; Ziesche, P., Eschrig, H., Eds.; Akademie Verlag: Berlin, 1991; pp 11-20.
16. Perdew, J. P.; Chevary, J. A.; Vosko, S. H.; Jackson, K. A.; Pederson, M. R.; Singh, D. J.; Fiolhais, C. Phys. Rev. B 1992, 46, 6671-6687.
17. Perdew, J. P.; Wang, Y. Phys. Rev. B 1992, 45, 13244-13249.
18. Hay, P. J. J. Chem. Phys. 1977, 66, 4377-4384.
19. Raghavachari, K.; Trucks, G. W. J. Chem. Phys. 1989, 91, 1062-1065.
20. Wachters, A. J. H. J. Chem. Phys. 1970, 52, 1033-1036.
21. Dunning, T. H., Jr.; Hay, P. J. In Modern Theoretical Chemistry; Shaefer, H. F., III, Ed.; Plenum: New York, 1976; pp 1-28.
22. Hay, P. J.; Wadt, W. R. J. Chem. Phys. 1985, 82, 270-283.
23. Wadt, W. R.; Hay, P. J. J. Chem. Phys. 1985, 82, 284-298.
24. Hay, P. J.; Wadt, W. R. J. Chem. Phys. 1985, 82, 299-310.
25. Görling, A.; Levy, M. J. Chem. Phys. 1997, 106, 2675-2680.
26. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Gill, P. M. W.; Johnson, B. G.; Robb, M. A.; Cheeseman, J. R.; Keith, T.; Petersson, G. A.; Montgomery, J. A.; Raghavachari. K.; Al-Laham, M. A.; Zakrzewski, V. G.; Ortiz, J. V.; Foresman. J. B.; Ciolowski, J.; Stefanov, B. B.; Nenayakkara, A.; Challacombe, M.; Peng, C. Y.; Ayala, P. Y.; Chen, W.; Wong. M. W.; Andres, J. L.; Replogle, E. S.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Binkley, J. S.; Defrees, D. J.; Baker, J.; Stewart, J. P.; Head-Gordon, M.; Gonzalez, C.; Pople, J. A. Gaussian 94; E.1 version; Gaussian, Inc.: Pittsburgh, PA, 1996.
27. Peng, C.; Ayala, P. Y.; Schlegel, H. B.; Frisch, M. J. J. Comput. Chem. 1996, 17, 49-56.
28. Neyman, K. M.; Pacchioni, G.; Rösch, N. In Recent Developments and Applications of Modern Density Functional Theory; Seminario, J. M., Ed.; Elsevier: Amsterdam, 1996; pp 569-619.
29. Jursic, B. S. In Recent Developments and Applications of Modern Density Functional Theory; Seminario, J. M., Ed.; Elsevier: Amsterdam, 1996; Vol. 4, pp 709-741.
30. Wesolowski, T. A.; Parisel, O.; Ellinger, Y.; Weber, J. J. Phys. Chem. A 1997, 101, 7818-7825.
31. Patton, D. C.; Pederson, M. R. Phys. Rev. A 1997, 56, 2495-2498.
32. Hobza, P.; Selzle, H. L.; Schlag, E. W. J. Phys. Chem. 1996, 100, 18790-18794.