Dimensional changes as a function of charge injection for trans-polyacetylene: A density functional theory study

Journal of Chemical Physics

Volumn 117, Issue 16, 2002, Pages 7691-7697

  Sun, Guangyu ^a   Kürti, Jeno ^a   Kertesz, Miklos ^a   Baughman, Ray H ^b  

^a GEORGETOWN UNIVERSITY   (United States)

^b UNIVERSITY OF TEXAS AT DALLAS   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CALCULATIONS; CARBON NANOTUBES; CHARGE TRANSFER; COMPUTER SIMULATION; CONDUCTIVE PLASTICS; DOPING (ADDITIVES); PROBABILITY DENSITY FUNCTION; STRAIN;

CHARGE INJECTION; CHARGE-INDUCED DIMENSIONAL CHANGES; HYBRIDIZATION; PYRIDINIUM MOLECULAR ION; TRANSPOLYACETYLENE;

POLYACETYLENES;

EID: 0037159390     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1509052     Document Type: Article

References (45)

1. M. Kertesz, F. Vonderviszt, and S. Pekker, Chem. Phys. Lett. 90, 430 (1982).
2. Y. Wada, in New Horizons in Low-Dimensional Electron Systems, Physics and Chemistry of Material with Low-Dimensional Structures, edited by H. Aoki, M. Tsukada, M. Schlüter, and F. Lévy (Kluwer Academic, Boston, 1991), p. 415.
3. D. S. Suh, E. S. Choi, J. G. Park, S. B. Lee, and Y. W. Park, Synth. Met. 101, 498 (1999).
4. C. Riekel, H. W. Hasslin, K. Menke, and S. Roth, Synth. Met. 10, 31 (1984).
5. T. C. Clarke and G. B. Street, Synth. Met. 1, 119 (1979).
6. C. K. Chiang, C. R. Fincher, Y. W. Park, A. J. Heeger, H. Shirakawa, and E. J. Louis, Phys. Rev. Lett. 39, 1098 (1977).
7. N. S. Murthy, G. G. Miller, and R. H. Baughman, J. Chem. Phys. 89, 2523 (1988).
8. N. S. Murthy, R. H. Baughman, and L. W. Shacklette, Frontiers of Polymer Research (1991), p. 385.
9. M. J. Winokur, Y. B. Moon, A. J. Heeger, J. Barker, and D. C. Bott, Solid State Commun. 68, 1055 (1988).
10. R. H. Baughman, Synth. Met. 78, 339 (1996).
11. R. H. Baughman, et al., Science 284, 1340 (1999).
12. S. Y. Hong and M. Kertesz, Phys. Rev. Lett. 64, 3031 (1990).
13. (a) M. Kertesz, F. Vonderviszt, and R. Hoffmann, in Intercalated Graphites, edited by M. S. Dresselhaus, G. Dresselhaus, J. E. Fischer, and M. J. Moran (Elsevier, New York, 1983, p. 141)
14. (b) M. Kertesz, Mol. Cryst. Liq. Cryst. 126, 103 (1985)
15. (c) M. Kertesz, M. Kertesz, J. Kürti, and R. H. Baughman, Polym. Mater. Sci. Eng. 83, 519 (2000).
16. L. Pietronero and S. Strässler, Phys. Rev. Lett. 47, 593 (1981).
17. C. T. Chan, W. A. Kamitakahara, K. M. Ho, and P. C. Eklund, Phys. Rev. Lett. 58, 1528 (1987).
18. R. H. Baughman, N. S. Murthy, H. Eckhardt, and M. Kertesz, Phys. Rev. B 46, 10515 (1992).
19. R. Peierls, Quantum Theory of Solids (Oxford University Press, Oxford, 1955).
20. C. R. Fincher, C.-E. Chen, A. J. Heeger, A. G. MacDiarmid, and J. B. Hastings, Phys. Rev. Lett. 48, 100 (1982).
21. C. S. Yannoni and T. C. Clarke, Phys. Rev. Lett. 51, 1191 (1983).
22. H. Kahlert, O. Leitner, and G. Leising, Synth. Met. 17, 146 (1987).
23. H. Eckhardt, J. Chem. Phys. 79, 2085 (1983).
24. D. D. Phillips et al., Phys. Rev. B 40, 9751 (1989).
25. A. Karpfen and J. Petkov, Theor. Chim. Acta 53, 65 (1979).
26. M. Kertesz, Adv. Quantum Chem. 15, 161 (1982).
27. J. Paloheimo and J. V. Boehm, Phys. Rev. B 46, 4304 (1992).
28. J. W. Mintmire and C. T. White, Phys. Rev. B 35, 4180 (1987).
29. J. Ashkenazi, W. E. Pickett, H. Krakauer, C. S. Wang, B. M. Klein, and S. R. Chubb, Phys. Rev. Lett. 62, 2016 (1989)
30. J. Ashkenazi, W. E. Pickett, H. Krakauer, C. S. Wang, B. M. Klein, and S. R. Chubb, Phys. Rev. Lett. 63, 1539(E) (1989).
31. S. Suhai, Phys. Rev. B 51, 16553 (1995).
32. C.-H. Choi, M. Kertesz, and A. Karpfen, J. Chem. Phys. 107, 6712 (1997).
33. J. P. Perdew and Y. Wang, Phys. Rev. B 45, 13244 (1992).
34. G. Kresse and J. Hafner, Phys. Rev. B 47, R558 (1993).
35. G. Kresse and J. Furthmüller, Phys. Rev. B 54, 11169 (1996).
36. G. Sun, J. Kürti, P. Rajczy, M. Kertesz, J. Hafner, and G. Kresse (unpublished).
37. G. Kresse, J. Furthmüller, and J. Hafner, Europhys. Lett. 32, 729 (1995).
38. (a) J. Kürti, G. Kresse, and H. Kuzmany, Phys. Rev. B 58, R8869 (1998)
39. (b) G. Y. Sun, J. Kürti, M. Kertesz, and R. H. Baughman, J. Am. Chem. Soc. (submitted).
40. A. D. Becke, J. Chem. Phys. 98, 5648 (1993).
41. C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 37, 785 (1988).
42. J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, D. J. Singh, and C. Fiolhais, Phys. Rev. B 46, 6671 (1992).
43. M. J. Frisch et al., GAUSSIAN 98, Rev. A.5, Gaussian, Inc., Pittsburgh, PA, 1998.
44. D. Boenigk and D. J. Mootz, J. Am. Chem. Soc. 110, 2139 (1998).
45. C. Zheng and R. Hoffmann, Inorg. Chem. 28, 1074 (1989).