Ab initio investigation of the electronic properties of planar and twisted polyparaphenylenes

Physical Review B - Condensed Matter and Materials Physics

Volumn 54, Issue 4, 1996, Pages 2381-2389

  Champagne, Benoît ^a   Mosley, David H ^a   Fripiat, Joseph G ^a   André, Jean Marie ^a  

^a UNIVERSITY OF NAMUR   (Belgium)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001199771     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.54.2381     Document Type: Article

References (46)

1. C. K. Chiang, C. R. Fincher, Y. W. Park, A. J. Heeger, H. Shirikawa, E. J. Louis, S. C. Gau and A. G. MacDiarmid, Phys. Rev. Lett. 39, 1098 (1977).
2. J. H. Burroughes, D. D. C. Bradley, A. R. Brown, R. N. Marks, K. Mackay, R. H. Friend, P. L. Burn and A. B. Holmes, Nature 347, 539 (1990).
3. F. Garnier, G. Horowitz, X. Peng and D. Fichou, Adv. Mater. 2, 592 (1990).
4. R. L. Elsenbaumer and L. W. Shacklette, in Handbook of Conducting Polymers, edited by T. A. Skotheim (Dekker, New York, 1986), Vol. 1, pp. 2l3-264.
5. Y. Delugeard, J. Desuche and J. L. Baudour, Acta Crystallogr. Sect. B 32, 702 (1976).
6. J. L. Baudour, H. Cailleau and W. B. Yelon, Acta Crystallogr. Sect. B 33, 1773 (1977).
7. J. L. Baudour, Y. Delugeard and P. Rivet, Acta Crystallogr. Sect. B 34, 625 (1978).
8. L. W. Schacklette, R. R. Chance, D. M. Ivory, G. G. Miller and R. H. Baughman, Synth. Met. 1, 307 (1977).
9. A. T. H. Lenstra, C. Van Alsenoy, K. Verhulst and H. J. Geise, Acta Crystallogr. Sect. B 50, 96 (1994).
10. L. Cuff and M. Kertesz, Macromolecules 27, 762 (1994).
11. J. L. Brédas, R. R. Chance, R. Silbey, G. Nicolas and P. Durand, J. Chem. Phys. 77, 371 (1982).
12. J. L. Brédas, G. B. Street, B. Thémans and J. M. André, J. Chem. Phys. 83, 1323 (1985).
13. M. Lögdlund, W. R. Salaneck, F. Meyers, J. L. Brédas, G. A. Arbuckle, R. H. Friend, A. B. Holmes and G. Froyer, Macromolecules 26, 3815 (1993).
14. A. K. Bakhshi and J. Ladik, Synth. Met. 30, 115 (1989).
15. I. Palmer and J. Ladik, J. Comput. Chem. 15, 814 (1994).
16. S. Narioka, H. Ishii, K. Edamatsu, K. Kamiya, S. Hasegawa, T. Ohta, N. Ueno and K. Seki, Phys. Rev. B 52, 2362 (1995).
17. J. Riga, J. J. Pireaux, J. P. Boutique, R. Caudano, J. J. Verbist and Y. Gobillon, Synth. Met. 4, 99 (1981).
18. K. Seki, U. O. Karlsson, R. Engelhardt, E. E. Koch and W. Schmidt, Chem. Phys. 91, 459 (1984).
19. J. M. André, D. H. Mosley, B. Champagne, J. Delhalle, J. G. Fripiat, J. L. Brédas, D. J. Vanderveken, and D. P. Vercauteren, in METECC-94, Methods and Techniques in Computational Chemistry, edited by E. Clementi (STEF, Cagliari, 1993), Vol. B, Chap. 10, p. 423.
20. J. Delhalle and S. Delhalle, Int. J. Quantum Chem. 11, 349 (1977).
21. J. Delhalle, D. Thelen and J. M. André, Comput. Chem. 3, 1 (1979).
22. J. M. André, C. Barbier, V. Bodart, and J. Delhalle, in Nonlinear Optical Properties of Organic Molecules and Crystals, edited by D. S. Chemla and J. Zyss (Academic, New York, 1987), Vol. II, p. 125;
23. J. M. André and J. Delhalle, Chem. Rev. 91, 843 (1991).
24. C. Barbier, Chem. Phys. Lett. 142, 53 (1987).
25. C. Barbier, J. Delhalle, and J. M. André, in Nonlinear Optical Properties of Polymers, edited by A. J. Heeger, J. Orenstein, and D. Ulrich, MRS Symposia Proceedings No. 109 (Materials Research Society, Pittsburgh, 1988), p. 143;
26. C. Barbier, J. Delhalle and J. M. André, J. Molec. Struct. (THEOCHEM) 188, 299 (1989).
27. B. Champagne and J. M. André, Int. J. Quantum Chem. 42, 1009 (1992).
28. B. Champagne and J. M. André, in Organic Molecules for Nonlinear Optics and Photonics, edited by J. Messier and F. Kajzar (Kluwer, Dordrecht, 1991).
29. B. Champagne, D. H. Mosley, J. G. Fripiat, and J. M. André, in Nonlinear Optical Properties of Organic Materials V, edited by D. J. Williams, SPIE Proc. Vol. 1775 (SPIE, Bellingham, WA, 1992), p. 237;
30. B. Champagne, J. G. Fripiat and J. M. André, Phys. Mag. 14, 123 (1992).
31. B. Champagne, J. G. Fripiat and J. M. André, Nonlinear Opt. 6, 229 (1994).
32. D. H. Mosley, J. G. Fripiat, B. Champagne and J. M. André, Int. J. Quantum Chem. S28, 451 (1994).
33. B. Champagne, D. H. Mosley and J. M. André, J. Chem. Phys. 100, 2034 (1994).
34. S. Irle and H. Lischka, J. Chem. Phys. 103, 1508 (1995).
35. H. Eckhardt, L. W. Shacklette, K. Y. Jen and R. L. Elsenbaumer, J. Chem. Phys. 91, 1303 (1991).
36. J. S. Binkley, J. A. Pople and W. J. Hehre, J. Am. Chem. Soc. 102, 939 (1980).
37. J. Chandrasekhar, J. G. Andrade, and P. v. R. Schleyer, J. Am. Chem. Soc. 103, 5609 (1981).
38. M. S. Gordon, J. S. Binkley, J. A. Pople, W. J. Pietro and W. J. Hehre, J. Am. Chem. Soc. 104, 2797 (1982).
39. A. Karpfen, J. Chem. Phys. 75, 238 (1981).
40. D. H. Mosley, J. G. Fripiat, B. Champagne and J. M. André, Int. J. Quantum Chem. S27, 793 (1993).
41. G. J. B. Hurst, M. Dupuis and E. Clementi, J. Chem. Phys. 89, 385 (1988).
42. B. Champagne, D. H. Mosley, J.G. Fripiat and J. M. André, Int. J. Quantum Chem. S27, 667 (1993).
43. T. Koopmans, Physica 1, 104 (1933).
44. N. Sato, K. Seki and H. Inokuchi, J. Chem. Soc. Faraday Trans. 2 77, 1621 (1981).
45. G. Leroy, M. Sana and C. Wilante, Theor. Chim. Acta 85, 155 (1993);G. Leroy (personal communication).
46. B. Champagne and Y. Öhrn, Chem. Phys. Lett. 217, 551 (1994).