Resonance Raman contribution to the D band of carbon materials: Modeling defects with quantum chemistry

Journal of Chemical Physics

Volumn 120, Issue 24, 2004, Pages 11889-11900

  Negri, Fabrizia ^a,b   Di Donato, Eugenio ^c,d   Tommasini, Matteo ^c,d   Castiglioni, Chiara ^c,d   Zerbi, Giuseppe ^c,d   Müllen, Klaus ^e  

^a UNIVERSITY OF BOLOGNA   (Italy)

^b INSTM   (Italy)

^c POLITECNICO DI MILANO   (Italy)

^d INSTM   (Italy)

^e MAX PLANCK INSTITUTE FOR POLYMER RESEARCH   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

MOLECULAR PARAMETERS; NANOSTRUCTURES; QUANTUM CHEMISTRY; RAMAN INTENSITIES;

APPROXIMATION THEORY; COMPUTER SIMULATION; ELECTRON TRANSITIONS; MATHEMATICAL MODELS; MOLECULAR DYNAMICS; MOLECULAR VIBRATIONS; NANOSTRUCTURED MATERIALS; POLYCYCLIC AROMATIC HYDROCARBONS; QUANTUM THEORY; RAMAN SCATTERING; RESONANCE;

CARBON;

EID: 3142697005     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1710853     Document Type: Article

References (41)

1. C. Thomson and S. Reich, Phys. Rev. Lett. 85, 5214 (2000).
2. J. Kürti, V. Zólyomi, A. Grüneis, and H. Kuzmany, Phys. Rev. B 65, 165433 (2002).
3. C. Mapelli, C. Castiglioni, E. Meroni, and G. Zerbi, J. Mol. Struct. 480-481, 615 (1999).
4. C. Mapelli, C. Castiglioni, G. Zerbi, and K. Müllen, Phys. Rev. B 60, 12710 (1999).
5. C. Castiglioni, C. Mapelli, F. Negri, and G. Zerbi, J. Chem. Phys. 114, 963 (2001).
6. M. Rigolio, C. Castiglioni, G. Zerbi, and F. Negri, J. Mol. Struct. 563-564, 79 (2001).
7. C. Castiglioni, F. Negri, M. Rigolio, and G. Zerbi, J. Chem. Phys. 115, 3769 (2001).
8. F. Negri, C. Castiglioni, M. Tommasini, and G. Zerbi, J. Phys. Chem. A 106, 3306 (2002).
9. J. Robertson and E. P. O'Reilly, Phys. Rev. B 35, 2946 (1987).
10. A. C. Ferrari and J. Robertson, Phys. Rev. B 61, 14095 (2000).
11. M. D. Watson, A. Fechtenkötter, and K. Müllen, Chem. Rev. (Washington, D.C.) 101, 1267 (2001).
12. M. Müller, J. Petersen, R. Strohmaier, C. Günther, N. Karl, and K. Müllen, Angew. Chem., Int. Ed. Engl. 35, 886 (1996).
13. M. Müller, C. Kübel, and K. Müllen, Chem.-Eur. J. 4, 2099 (1998).
14. F. Dötz, J. D. Brand, S. Ito, L. Gherghel, and K. Müllen, J. Am. Chem. Soc. 122, 7707 (2000).
15. Y. Wang, D. C. Aslemeyer, and R. L. McCreery, Chem. Mater. 2, 557 (1990).
16. R. P. Vidano, D. B. Fischbach, L. J. Willis, and T. M. Loehr, Solid State Commun. 39, 341 (1981).
17. A. V. Baranov, A. N. Bekhterev, Ya. S. Bobovich, and V. I. Petrov, Opt. Spectrosc. 62, 612 (1987).
18. J. Wagner, M. Ramsteiner, Ch. Wild, and P. Koidl, Phys. Rev. B 40, 1817 (1989).
19. I. Pócsik, M. Hundhausen, M. Koós, and L. Ley, J. Non-Cryst. Solids 227-230, 1083 (1998).
20. M. J. Matthews, M. A. Pimenta, G. Dresselhaus, M. S. Dresselhaus, and M. Endo, Phys. Rev. B 59, R6585 (1999).
21. A. C. Albrecht, J. Chem. Phys. 34, 1476 (1961).
22. R. J. H. Clark and T. J. Dines, Angew. Chem., Int. Ed. Engl. 25, 131 (1986).
23. C. Manneback, Physica (Utrecht) 17, 1001 (1951).
24. W. Siebrand and M. Z. Zgierski, J. Chem. Phys. 71, 3561 (1979).
25. W. Siebrand and M. Z. Zgierski, in Excited States, edited by E. C. Lim (Academic, New York, 1979), Vol. 4, p. 1.
26. k/√2.
27. F. Negri and M. Z. Zgierski, J. Chem. Phys. 104, 3486 (1996).
28. A. Warshel and M. Karplus, J. Am. Chem. Soc. 94, 5612 (1972).
29. F. Negri and M. Z. Zgierski, J. Chem. Phys. 100, 1387 (1994); F. Negri and M. Z. Zgierski, ibid. 100, 2571 (1994).
30. F. Negri and M. Z. Zgierski, J. Chem. Phys. 100, 1387 (1994); F. Negri and M. Z. Zgierski, ibid. 100, 2571 (1994).
31. F. Negri, G. Orlandi, and F. Zerbetto, Chem. Phys. Lett. 144, 31 (1988); F. Negri and G. Orlandi, J. Phys. B 29, 5049 (1996); 29, 5077 (1996).
32. F. Negri, G. Orlandi, and F. Zerbetto, Chem. Phys. Lett. 144, 31 (1988); F. Negri and G. Orlandi, J. Phys. B 29, 5049 (1996); 29, 5077 (1996).
33. F. Negri, G. Orlandi, and F. Zerbetto, Chem. Phys. Lett. 144, 31 (1988); F. Negri and G. Orlandi, J. Phys. B 29, 5049 (1996); 29, 5077 (1996).
34. M. J. Frisch, G. W. Trucks, H. B. Schlegel et al., GAUSSIAN 98, Revision A.7, Gaussian, Inc., Pittsburgh, PA, 1998.
35. J. R. Platt, J. Chem. Phys. 17, 484 (1951).
36. E. Clar, The Aromatic Sextet (Wiley, London, 1972).
37. 2h PAHs. A direct link to this document may be found in the online article's HTML reference section. The document may also be reached via the EPAPS homepage (http://www.aip.org/pubservs/epaps.html) or from ftp.aip.org in the directory /epaps/. See the EPAPS homepage for more information.
38. E. B. Wilson, J. C. Decius, and P. C. Cross, The Theory of Infrared and Raman Vibrational Spectra (McGraw-Hill, New York, 1955).
39. R. J. Sension, R. J. Brudzynski, and B. Hudson, J. Chem. Phys. 94, 873 (1991).
40. C. M. Jones and S. A. Asher, J. Chem. Phys. 89, 2649 (1988).
41. The experimental excitation energies for C6 (benzene), C18 (triphenylene), and C24 (coronene) were taken from the following database: http://chrom.tutms.tut.ac.jp/JINNO/DATABASE/00database.html