On the structure of bipolaronic defects in thiophene oligomers: A density functional study

Synthetic Metals

Volumn 92, Issue 1, 1998, Pages 69-73

  Moro, Giorgio ^a   Scalmani, Giovanni ^a   Cosentino, Ugo ^a   Pitea, Demetrio ^a  

^a UNIVERSITY OF MILAN   (Italy)

Author keywords

Ab initio quantum chemical methods and calculations; Density functional calculations; Polythiophene and derivatives

Indexed keywords

CALCULATIONS; DERIVATIVES; ELECTRIC CHARGE; FUNCTIONS; IONS; MATHEMATICAL MODELS; MOLECULAR STRUCTURE; MOLECULES;

AB INITIO CALCULATION; BIPOLARONIC DEFECT; CHARGE DENSITY DISTRIBUTION; DENSITY FUNCTIONAL THEORY; DICATION; ELECTRON CORRELATION; HARTREE-FOCK MODELS; MOLECULAR CHARGE; POLYTHIOPHENE;

OLIGOMERS;

EID: 0031678043     PISSN: 03796779     EISSN: None     Source Type: Journal    
DOI: 10.1016/s0379-6779(98)80025-8     Document Type: Article

References (31)

1. T.C. Chung, J.H. Kaufman, A.J. Heeger and F. Wudl, Phys. Rev. B, 30 (1984) 702.
2. M.G. Hill, J.-F. Penneau, B. Zinger, K.R. Mann and L.L. Miller, Chem. Mater., 4 (1992) 1106.
3. N. Yokonuma, Y. Furukawa, M. Tasumi, M. Kuroda and J. Nakayama, Chem. Phys. Lett., 255 (1996) 431.
4. J. Roncali, Chem. Rev., 92 (1992) 711.
5. P. Otto and J. Ladik, Synth. Met., 36 (1990) 327.
6. M.J. Nowak, S.D.D.V. Rughooputh, S. Hotta and A.J. Heeger, Macromolecules, 20 (1987) 965.
7. B. Thémans, J.M. André and J.L. Brédas, Synth. Met., 21 (1987) 149.
8. N. Colaneri, M. Nowak, D. Spiegel, S. Hotta and A.J. Heeger, Phys. Rev. B, 36 (1987) 7964.
9. A.J. Heeger, S. Kivelson, J.R. Schrieffer and W.-P. Su, Rev. Mod. Phys., 60 (1988) 781.
10. D. Bertho and C. Jouanin, Phys. Rev. B, 35 (1987) 626.
11. D. Bertho, A. Laghddir and C. Jouanin, Phys. Rev. B, 38 (1988) 12531.
12. M.N. Bussac and L. Zuppiroli, Phys. Rev. B. 49 (1994) 5876
13. F.C. Lavarda, M.C. dos Santos, D.S. Galvão and B. Laks, Phys. Rev. B, 49 (1994) 979.
14. G. Tourillon, A.M. Flank and P. Lagarde, J. Phys. Chem., 92 (1988) 4397.
15. M.G. Hill, K.R. Mann, L.L. Miller and J.-F. Penneau, J. Am. Chem. Soc., 114 (1992) 2728.
16. Y. Furukawa, J. Phys. Chem., 100 (1996) 15644.
17. R. Colditz, D. Grebner, M. Helbig and S. Rentsch, Chem. Phys., 201 (1995) 309.
18. C. Taliani and L.M. Blinov, Adv. Mater., 8 (1996) 353.
19. J. Cornil, D. Beljonne and J.L. Brédas, J. Chem. Phys., 103 (1995) 842.
20. Ch. Ehrendorfer and A. Karpfen. J. Phys. Chem., 98 (1994) 7492.
21. G. Moro, G. Scalmani, U. Cosentino and D. Pitea, Workshop 'Toward the molecular complexity: models for the dynamics and the reaction process', Monselice, Padua, Italy, 14-17 June, 1995.
22. S. Irle and H. Lischka, J. Chem. Phys., 103 (1995) 1508.
23. M.J. Frisch, G.W. Trucks, H.B. Schlegel, P.M.W. Gill, B.G. Johnson, M.A. Robb, J.R. Cheeseman, T. Keith, G.A. Petersson, J.A. Montgomery, K. Raghavachari, M.A. Al-Laham, V.G. Zakrzewski, J.V. Ortiz, J.B. Foresman, J. Cioslowski, B.B. Stefanov, A. Nanayakkara, M. Challacombe, C.Y. Peng, P.Y. Ayala, W. Chen, M.W. Wong. J.L. Andres, E.S. Replogle, R. Gomperts, R.L. Martin, D.J. Fox, J.S. Binkley, D.J. Defrees, J. Baker, J.P. Stewart, M. Head-Gordon, C. Gonzalez and J.A. Pople, Gaussian94, Revision D.3, Gaussian, Inc., Pittsburgh, PA, 1995.
24. A.D. Becke, Phys. Rev. A, 38 (1988) 3098.
25. C. Lee, W. Yang and R.G. Parr, Phys. Rev. B, 37 (1988) 785.
26. B.C. Johnson, P.W. Gill and J.A. Pople, J. Chem. Phys., 98 (1993) 5612
27. W. Kohn, A.D. Becke and R.G. Parr, J. Phys. Chem., 100 (1996) 12974.
28. G. Horowitz, B. Bachet, A. Yassar, P. Lang, F. Demanze, J.-L. Fave and F. Garnier, Chem. Mater., 7 (1995) 1337.
29. J.L. Brédas, R.R. Chance and R. Silbey, Phys. Rev. B, 26 (1982) 5843.
30. J.L. Brédas, B. Thémans, J.G. Fripiat, J.M. André and R.R. Chance, Phys. Rev. B, 29 (1984) 6761.
31. G. Moro, G. Scalmani, U. Cosentino and D. Pitea, to be published.