Confinement effect on p-nitroaniline electronic spectrum and electric properties

Journal of Physical Chemistry A

Volumn 115, Issue 20, 2011, Pages 5210-5220

  Kaczmarek Kedziera, Anna ^a  

^a NICOLAUS COPERNICUS UNIVERSITY   (Poland)

Author keywords

[No Author keywords available]

Indexed keywords

BUCKYBALL; CHEMICAL PRESSURES; CONFINEMENT EFFECTS; CYLINDRICAL STRUCTURE; ELECTRONIC SPECTRUM; HOMOGENEOUS STRUCTURE; INTERACTION ENERGIES; LARGE BAND; P-NITROANILINE; SINGLE-WALLED CARBON;

ANILINE; BORON; NANOTUBES; NITRIDES; SINGLE-WALLED CARBON NANOTUBES (SWCN);

ELECTRIC PROPERTIES;

EID: 79959354661     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp2013732     Document Type: Article

References (40)

1. Kostov, M. K.; Cheng, H.; Herman, R. M.; Cole, M. W.; Lewis, J. C. J. Chem. Phys. 2002, 116, 1720.
2. Karousis, N.; Tagmatarchis, N.; Tasis, D. Chem. Rev. 2010, 110, 5366.
3. Kar, T.; Pattanayak, J.; Scheiner, S. J. Phys. Chem. A 2001, 105, 10397.
4. Lu, J.; Nagase, S.; Yu, D.; Ye, H.; Han, R.; Gao, Z.; Zhang, S.; Peng, L. Phys. Rev. Lett. 2004, 93, 116804.
5. Ahmad, A.; Kern, K.; Balasubramanian, K. Chem Phys Chem 2009, 10, 905.
6. Zoete, V.; Meuwly, M. J. Chem. Phys. 2004, 120, 7085.
7. Liang, W.; Yang, J.; Sun, J. Appl. Phys. Lett. 2005, 86, 223113.
8. Kawasaki, S.; Iwai, Y.; Hirose, M. Carbon 2009, 47, 1081.
9. Yanagi, K.; Iakoubovskii, K.; Matsui, H.; Matsuzaki, H.; Okamoto, H.; Miyata, Y.; Maniwa, Y.; Kazaoui, S.; Minami, N.; Kataura, H. J. Am. Chem. Soc. 2007, 129, 4992.
10. Rubio, A.; Corkill, J. L.; Cohen, M. L. Phys. Rev. B 1994, 49, 5081.
11. Grimme, S. J. Comput. Chem. 2006, 27, 1787.
12. Kurtz, H. A.; Stewart, J. J. P.; Dieter, K. M. J. Comput. Chem. 1990, 11, 82.
13. Medved, M.; Stachova, M.; Jacquemin, D.; Andre, J.-M.; Perpete, E. A. THEOCHEM 2007, 847, 39.
14. Jacquemin, D.; Perpete, E. A.; Scuseria, G. E.; Ciofini, I.; Adamo, C. J. Chem. Theory Comput. 2008, 4, 123.
15. Scalmani, G.; Frisch, M. J.; Mennucci, B.; Tomasi, J.; Cammi, R.; Barone, V. J. Chem. Phys. 2006, 124, 094107.
16. Frisch, M. J.; Gaussian 09, revision A.1; Gaussian Inc.: Wallingford, CT, USA, 2009.
17. TURBOMOLE V5.9 2006, a development of University of Karlsruhe and Forschungszentrum Karlsruhe GmbH, 1989-2007, TURBOMOLE GmbH, since 2007; available from http://www.turbomole.com.
18. Weigend, F.; Häser, M. Theor. Chem. Acc. 1997, 97, 331.
19. Weigend, F.; Hä̈ser, M.; Patzelt, H.; Ahlrichs, R. Chem. Phys. Lett. 1998, 294, 143.
20. Weigend, F.; Köhn, A.; Hättig, C. J. Chem. Phys. 2002, 116, 3175.
21. Hättig, C. Phys. Chem. Chem. Phys. 2005, 7, 59.
22. Ahlrichs, R.; Bär, M.; Häser, M.; Horn, H.; Kölmen, C. Chem. Phys. Lett. 1989, 162, 165.
23. Maroulis, G.; Karamanis, P.; Pouchan, C. J. Chem. Phys. 2007, 126, 154316.
24. Karamanis, P.; Pouchan, C.; Maroulis, G. Phys. Rev. A 2008, 77, 013201.
25. Maroulis, G. J. Chem. Phys. 1999, 111, 583.
26. Maroulis, G.; Makris, C.; Hohm, U.; Wachsmuth, U. J. Phys. Chem. A 1999, 103, 4359.
27. Hammond, J. R.; Kowalski, K. J. Chem. Phys. 2009, 130, 194108.
28. Baranowska, A.; Zawada, A.; Fernandez, B.; Bartkowiak, W.; Kedziera, D.; Kaczmarek-Kedziera, A. Phys. Chem. Chem. Phys. 2010, 12, 852.
29. Zacharia, R.; Ulbricht, H.; Hertel, T. Phys. Rev. B 2004, 69, 155405.
30. Schwabe, T.; Grimme, S. Phys. Chem. Chem. Phys. 2007, 9, 3397.
31. Tsuzuki, S.; Uchimaru, T.; Matsumara, K.; Mikami, M.; Tanabe, K. Chem. Phys. Lett. 2000, 319, 547.
32. Pitonak, M.; Hesselmann, A. J. Chem. Theory Comput. 2010, 6, 168.
33. Grimme, S. J. Chem. Phys. 2003, 118, 9095.
34. Borgoo, A.; Tozer, D. J.; Geerlings, P.; De Proft, F. Phys. Chem. Chem. Phys. 2008, 10, 1406-1410.
35. Borgoo, A.; Tozer, D. J.; Geerlings, P.; De Proft, F. Phys. Chem. Chem. Phys. 2009, 11, 2862.
36. Zicovich-Wilson, C. M.; Corma, A.; Viruela, P. J. Phys. Chem. 1994, 98, 10863.
37. Baerends, E. J.; Gritsenko, O. V. J. Phys. Chem. A 1997, 101, 5383.
38. Stowasser, R.; Hoffmann, R. J. Am. Chem. Soc. 1999, 121, 3414.
39. Politzer, P.; Abu-Awwad, F. Theor. Chem. Acc. 1998, 99, 83.
40. Peles-Lemli, B.; Matisz, G.; Kelterer, A.-M.; Fabian, W. M. F.; Kunsagi-Mate, S. J. Phys. Chem. C 2010, 114, 5898.