Signature of multiradical character in second hyperpolarizabilities of rectangular graphene nanoflakes

Chemical Physics Letters

Volumn 489, Issue 4-6, 2010, Pages 212-218

  Nagai, Hiroshi ^a   Nakano, Masayoshi ^a   Yoneda, Kyohei ^a   Kishi, Ryohei ^a   Takahashi, Hideaki ^a   Shimizu, Akihiro ^a   Kubo, Takashi ^a   Kamada, Kenji ^b   Ohta, Koji ^b   Botek, Edith ^c   Champagne, Benoît ^c  

^a OSAKA UNIVERSITY   (Japan)

^b NATIONAL INSTITUTE OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY AIST   (Japan)

^c UNIVERSITY OF NAMUR   (Belgium)

Author keywords

[No Author keywords available]

Indexed keywords

DENSITY FUNCTIONAL THEORY METHODS; DIFFERENT SIZES; DIRADICALS; NANOFLAKES; OPEN-SHELL; SECOND HYPERPOLARIZABILITIES; SINGLET GROUND STATE;

GRAPHENE; GRAPHITE;

DENSITY FUNCTIONAL THEORY;

EID: 77950002150     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2010.03.013     Document Type: Article

References (50)

1. Novoselov K.S., Geim A.K., et al. Science 306 (2004) 666
2. Meyer J.C., Geim A.K., et al. Nature 446 (2007) 60
3. Novoselov K.S., Geim A.K., et al. Nature 438 (2005) 197
4. Novoselov K.S., Jiang Z., et al. Science 315 (2007) 1379
5. Son Y.-W., Cohen M.L., and Louie S.G. Nature 444 (2006) 347
6. Geim A.K., and Novoselov K.S. Nat. Mater. 6 (2007) 183
7. Kobayashi K. Phys. Rev. B 48 (1993) 1757
8. Klein D.J. Chem. Phys. Lett. 217 (1994) 261
9. Fujita M., Wakabayashi K., Nakada K., and Kusakabe K. J. Phys. Soc. Jpn. 65 (1996) 1920
10. Nakada K., Fujita M., Dresselhaus G., and Dresselhaus M.S. Phys. Rev. B 54 (1996) 17954
11. Bendikov M., Duong H.M., et al. J. Am. Chem. Soc. 126 (2004) 7416
12. Son Y.W., Cohen M.L., and Louie S.G. Phys. Rev. Lett. 97 (2006) 216803
13. Hod O., Barone V., Peralta J.E., and Scuseria G.E. Nano Lett. 7 (2007) 2295
14. Hachmann J., Dorando J.J., et al. J. Chem. Phys. 127 (2007) 134309
15. Pisani L., Chan J.A., Montanari B., and Harrison N.M. Phys. Rev. B 75 (2007) 064418
16. Castro Neto A.H., Guinea F., Peres N.M.R., Novoselov K.S., and Geim A.K. Rev. Mod. Phys. 81 (2009) 109
17. Latil S., and Henrard L. Phys. Rev. Lett. 97 (2006) 036803
18. Wang W.L., Meng S., and Kaxiras E. Nano Lett. 8 (2008) 241
19. Yazyev O.V., Wang W.L., Meng S., and Kaxiras E. Nano Lett. 8 (2008) 766
20. Ezawa M. Physica E 40 (2008) 1421
21. Ezawa M. Phys. Rev. B 76 (2007) 245415
22. Rossier J.-F., and Palacios J.J. Phys. Rev. Lett. 99 (2007) 177204
23. Dias J.R. Chem. Phys. Lett. 467 (2008) 200
24. Vandescuren M., Hermet P., Meunier V., Henrard L., and Lambin Ph. Phys. Rev. B 78 (2008) 195401
25. Jiang D.-E., and Dai S. J. Phys. Chem. A 112 (2008) 332
26. Chen Z., Jiang D.-E., et al. Org. Lett. 9 (2007) 5449
27. Ratera I., et al. Chem. Phys. Lett. 363 (2002) 245
28. Nakano M., Nitta T., Yamaguchi K., Champagne B., and Botek E. J. Phys. Chem. A 108 (2004) 4105
29. Qiu Y.Q., Fan H.L., Sun S.L., Liu C.G., and Su Z.M. J. Phys. Chem. A 112 (2008) 83
30. Li Z.J., et al. PCCP 11 (2009) 402
31. Jha P.C., Rinkevicius Z., and Ågren H. ChemPhysChem 10 (2009) 817
32. Dougherty D.A. Acc. Chem. Res. 24 (1991) 88
33. Nakano M., Kishi R., et al. J. Phys. Chem. A 109 (2005) 885
34. Nakano M., Kishi R., et al. J. Chem. Phys. 125 (2006) 074113
35. Nakano M., Kishi R., et al. Phys. Rev. Lett. 99 (2007) 033001
36. Nakano M., Yoneda K., et al. J. Chem. Phys. 131 (2009) 114316
37. Nakano M., Kubo T., et al. Chem. Phys. Lett. 418 (2006) 142
38. Nakano M., Kishi R., et al. J. Phys. Chem. A 110 (2006) 4238
39. Nakano M., Nagai H., et al. Chem. Phys. Lett. 467 (2008) 120
40. Yoneda K., Nakano M., et al. Chem. Phys. Lett. 480 (2009) 278
41. Kamada K., Ohta K., et al. Angew. Chem., Int. Ed. 46 (2007) 3544
42. Yamaguchi K. In: Carbo R., and Klobukowski M. (Eds). Self-Consistent Field: Theory and Applications (1990), Elsevier, Amsterdam 727
43. Yamanaka S., Okumura M., Nakano M., and Yamaguchi K. J. Mol. Struct. 310 (1994) 205
44. Herebian D., Wieghardt K.E., and Neese F. J. Am. Chem. Soc. 125 (2003) 10997
45. M. J. Frisch et al., Gaussian 03, Revision C.02, Gaussian Inc., Pittsburgh, PA, 2004.
46. Cohen H.D., and Roothaan C.C.J. J. Chem. Phys. 43 (1965) S34
47. Nakano M., Shigemoto I., Yamada S., and Yamaguchi K. J. Chem. Phys. 103 (1995) 4175
48. Takatsuka K., Fueno T., and Yamaguchi K. Theoret. Chim. Acta 48 (1978) 175
49. Clar E. The Aromatic Sextet (1972), John Wiley and Sons, London
50. A. Shimizu, Y. Hirao, T. Kubo et al., in: G. Maroulis, T. Simos (Eds.), Computational Methods in Science and Engineering, Theory and Computation, AIP Conference Proceedings, in press.