Raman scattering in crystalline oligothiophenes: A comparison between density functional theory and bond polarizability model

Journal of Physical Chemistry B

Volumn 110, Issue 49, 2006, Pages 24869-24875

  Hermet, P ^a   Izard, N ^b   Rahmani, A ^c   Ghosez, Ph ^a  

^a UNIVERSITY OF LIÈGE   (Belgium)

^b UNIVERSITÉ MONTPELLIER 2   (France)

^c Département de Physique UniversitéMY Ismail   (Morocco)

Author keywords

[No Author keywords available]

Indexed keywords

AROMATIC COMPOUNDS; CRYSTAL LATTICES; PROBABILITY DENSITY FUNCTION; RAMAN SCATTERING; SPECTRUM ANALYSIS;

ATOMIC DISPLACEMENTS; BOND POLARIZABILITY MODELS; OLIGOTHIOPHENES; POLYMORPHS;

CRYSTALLINE MATERIALS;

EID: 33846042725     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp064700n     Document Type: Article

References (46)

1. Fichou, D. J. Mater. Chem. 2000, 10, 571.
2. Horowitz, G. Adv. Mater. 1998, 10, 365.
3. Katz, H. E. J. Mater. Chem. 1990, 7, 369.
4. Schon, J. H.; Dodabalapur, A.; Kloc, Ch.; Batlogg, B. Science 2000, 290, 963.
5. Fichou, D. (Ed.) Handbook of Oligo- and Polythiophenes; Wiley-VCH: Weinheim, 1999.
6. Hohenberg, P.; Kohn, W. Phys. Rev. 1964, 136, B864.
7. Kohn, W.; Sham, L. J. Phys. Rev. 1965, 140, A1133.
8. Degli Esposti, A.; Zerbetto, F. J. Phys. Chem. A 1997, 101, 7283.
9. Hermet, P.; Bantignies, J.-L.; Rahmani, A.; Sauvajol, J.-L.; Johnson, M. R. J. Phys.: Condens. Matter 2004, 16, 7385.
10. Hermet, P.; Bantignies, J.-L.; Rahmani, A.; Sauvajol, J.-L.; Johnson, M. R. J. Phys. Chem. A 2005, 109, 4202.
11. van Eijck, L.; Johnson, M. R.; Kearley, G. J. Phys. Chem. A 2003, 107, 8980.
12. Louarn, G.; Buisson, J. P.; Lefrant, S.; Fichou, D. J. Phys. Chem. 1995, 99, 11399.
13. Ramírez, F. J.; Hernández, V.; López Navarrete, J. T. J. Comput. Chem. 1994, 15, 405.
14. Zerbi, G.; Chierichetti, B.; Ingänas, O. J. Chem. Phys. 1991, 94, 4637.
15. Degli Esposti, A.; Moze, O.; Taliani, C.; Tomkinson, J. T.; Zamboni, R.; Zerbetto, F. J. Chem. Phys. 1996, 104, 9704.
16. Degli Esposti, A.; Fanti, M.; Muccini, M.; Taliani, C.; Ruani, G. J. Chem. Phys. 2000, 112, 5957.
17. Veithen, M.; Gonze, X.; Ghosez, Ph. Phys. Rev. B 2005, 71, 125107.
18. Veithen, M.; Gonze, X.; Ghosez, Ph. Phys. Rev. Lett. 2004, 93, 187401.
19. Wolkenstein, M. V. C. R. Acad. Sci. URSS 1941, 30, 741.
20. Eliashevich, M. A.; Wolkenstein, M. V. J. Phys. URSS 1944, 9, 101.
21. Garcia, P.; Pernaut, J.-M.; Hapiot, P.; Wintgens, V.; Valat, P.; Garnier, F.; Delabouglise, D. J. Phys. Chem. 1993, 97, 513.
22. De Oliveira, M. A.; Dos Santos, H. F.; De Almeida, W. B. Phys. Chem. Chem. Phys. 2000, 2, 3373.
23. Cardona M.; Güntherodt G. Light Scattering in Solids II; Springer-Verlag: Berlin, 1982.
24. Landau, L. D.; Lifshitz, E. M. Mechanics; Pergamon Press: Oxford, 1960.
25. Gonze, X.; Beuken, J.-M.; Caracas, R.; Detraux, F.; Fuchs, M.; Rignanese, G.-M.; Sindic, L.; Verstraete, M.; Zerah, G.; Jollet, F.; Torrent, M.; Roy, A.; Mikami, M.; Ghosez, Ph.; Raty, J.-Y.; Allan, D. C. Comput. Mater. Sci. 2002, 25, 478.
26. Pelletier, M.; Brisse, F. Acta Crystallogr. 1994, C50, 1942.
27. Press, W. H.; Flannery, B. P.; Teukolsky, S. A.; Vetterling, W. T. Numerical recipes (FORTRAN Version); Cambridge University Press: Cambridge, 1989.
28. Perdew, J. P.; Wang, Y. Phys. Rev. B 1992, 45, 13244.
29. Ceperley, D. M.; Alder, B. J. Phys. Rev. Lett. 1980, 45, 566.
30. Troullier, N.; Martins, J. L. Phys. Rev. B 1991, 43, 1993.
31. Fuchs, M.; Scheffler, M. Comput. Phys. Commun. 1999,119, 67.
32. Monkhorst, H. J.; Pack, J. D. Phys. Rev. B 1976, 13, 5188.
33. Gonze, X.; Lee, C. Phys. Rev. B 1997, 55, 10355.
34. Nunes, R. W.; Gonze, X. Phys. Rev. B 2001, 63, 155107.
35. v = stretching, δ= in-plane bending, γ = out-of-plane bending, s = symmetric, as = antisymmetric.
36. Furukawa, Y.; Sakamoto, A.; Ohta, H.; Tasumi, M. Synth. Met. 1992, 49-50, 335.
37. Akimoto, M.; Furukawa, Y.; Takeuchi, H.; Harada, I.; Soma, Y.; Soma, M. Synth. Met. 1986, 15, 353.
38. Furukawa, Y.; Akimoto, M.; Harada, I. Synth. Met. 1987, 75, 151.
39. Anderson, E.; Bai, Z.; Bischof, C.; Blackford, S.; Demmel, J.; Dongarra, J.; Du Croz, J.; Greenbaum, A.; Hammarling, S.; McKenney, A.; Sorensen, D. LAPACK Users' Guide, 3rd ed.; Society for Industrial and Applied Mathematics: Philadelphia, 1999.
40. Umari, P.; Pasquarello, A.; Dal Corso, A. Phys. Rev. B 2001, 63, 094305.
41. Loudon, R. Adv. Phys. 1964, 13, 423.
42. Siegrist, T.; Kloc, C.; Laudise, R. A.; Katz, H. E.; Haddon, R. C. Adv. Mater. 1998, 10, 379.
43. Hermet, P.; Bantignies, J.-L.; Sauvajol, J.-L.; Johnson, M. R. Synth. Met. 2006, 156, 519.
44. Parlinski, K. Am. Inst. Phys. Conf. Proc. 1999, 479, 121.
45. Horowitz, G.; Bachet, B.; Abderrahim, Y.; Lang, P.; Demanze, F.; Fave, J.-L.; Garnier, F. Chem. Mater. 1995, 7, 1337.
46. Siegrist, T.; Fleming, R. M.; Haddon, R. C.; Laudise, R. A.; Lovinger, A. J.; Katz, H. E.; Bridenbaugh, P.; Davis, D. D. J. Mater. Res. 1995, 10, 2170.