Approximate quantum mechanical method for describing excitations and related properties of finite single-walled carbon nanotubes

Physical Review B - Condensed Matter and Materials Physics

Volumn 81, Issue 23, 2010, Pages

  Montero Alejo, A L ^a,b   Fuentes, M E ^c   Menendez Proupin E ^d   Orellana, W ^e   Bunge, C F ^f   Montero, L A ^a   Garcia De La Vega J M ^b  

^a UNIVERSITY OF HAVANA   (Cuba)

^b UNIVERSIDAD AUTÓNOMA DE MADRID   (Spain)

^c UNIVERSIDAD AUTÓNOMA DE CHIHUAHUA   (Mexico)

^d UNIVERSITY OF CHILE   (Chile)

^e UNIVERSIDAD ANDRÉS BELLO   (Chile)

^f UNIVERSIDAD NACIONAL AUTÓNOMA DE MÉXICO   (Mexico)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 77956334699     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.81.235409     Document Type: Article

References (52)

1. G. D. Scholes and G. Rumbles, Nature Mater. 5, 683 (2006). 10.1038/nmat1710
2. U. Borstnik, M. Hodoscek, D. Janezic, and I. Lukovits, Chem. Phys. Lett. 411, 384 (2005). 10.1016/j.cplett.2005.06.060
3. F. Buonocore, F. Trani, D. Ninno, A. D. Matteo, G. Cantele, and G. Iadonisi, Nanotechnology 19, 025711 (2008). 10.1088/0957-4484/19/02/025711
4. C.-W. Chen and M.-H. Lee, Nanotechnology 15, 480 (2004). 10.1088/0957-4484/15/5/013
5. T. Miyake and S. Saito, Phys. Rev. B 72, 073404 (2005). 10.1103/PhysRevB.72.073404
6. M. Ichida, S. Mizuno, Y. Tani, Y. Saito, and A. Nakamura, J. Phys. Soc. Jpn. 68, 3131 (1999). 10.1143/JPSJ.68.3131
7. M. Ichida, S. Mizuno, Y. Saito, H. Kataura, Y. Achiba, and A. Nakamura, Phys. Rev. B 65, 241407 (R) (2002). 10.1103/PhysRevB.65.241407
8. Z. M. Li, Z. K. Tang, H. J. Liu, N. Wang, C. T. Chan, R. Saito, S. Okada, G. D. Li, J. S. Chen, N. Nagasawa, and S. Tsuda, Phys. Rev. Lett. 87, 127401 (2001). 10.1103/PhysRevLett.87.127401
9. S. M. Bachilo, M. S. Strano, C. Kittrell, R. H. Hauge, R. E. Smalley, and R. B. Weisman, Science 298, 2361 (2002). 10.1126/science.1078727
10. M. J. O'Connell, Science 297, 593 (2002). 10.1126/science.1072631
11. R. B. Weisman and S. M. Bachilo, Nano Lett. 3, 1235 (2003). 10.1021/nl034428i
12. F. Wang, G. Dukovic, L. E. Brus, and T. F. Heinz, Science 308, 838 (2005). 10.1126/science.1110265
13. C. D. Spataru, S. Ismail-Beigi, L. X. Benedict, and S. G. Louie, Appl. Phys. A: Mater. Sci. Process. 78, 1129 (2004). 10.1007/s00339-003-2464-2
14. C. D. Spataru, S. Ismail-Beigi, L. X. Benedict, and S. G. Louie, Phys. Rev. Lett. 92, 077402 (2004). 10.1103/PhysRevLett.92.077402
15. Z. Wang, H. Pedrosa, T. Krauss, and T. Rothberg, Phys. Rev. Lett. 96, 047403 (2006). 10.1103/PhysRevLett.96.047403
16. G. D. Scholes, ACS Nano 2, 523 (2008). 10.1021/nn700179k
17. H. Zhao and S. Mazumdar, Phys. Rev. Lett. 93, 157402 (2004). 10.1103/PhysRevLett.93.157402
18. A. Szabo and N. S. Ostlung, Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory (Dover, New York, 1996).
19. H. Zhao and S. Mazumdar, Synth. Met. 155, 250 (2005). 10.1016/j.synthmet.2005.01.029
20. H. Zhao and S. Mazumdar, Phys. Rev. B 73, 075403 (2006). 10.1103/PhysRevB.73.075403
21. J. A. Pople, Trans. Faraday Soc. 49, 1375 (1953). 10.1039/tf9534901375
22. R. Pariser and R. G. Parr, J. Chem. Phys. 21, 466 (1953). 10.1063/1.1698929
23. R. Pariser, J. Chem. Phys. 21, 568 (1953). 10.1063/1.1698963
24. R. Pariser and R. G. Parr, J. Chem. Phys. 21, 767 (1953). 10.1063/1.1699030
25. V. V. Deshpande, B. Chandra, R. Caldwell, D. S. Novikov, J. Hone, and M. Bockrath, Science 323, 106 (2009). 10.1126/science.1165799
26. L. Liu, C. S. Jayanthi, H. Guo, and S. Y. Wu, Phys. Rev. B 64, 033414 (2001). 10.1103/PhysRevB.64.033414
27. W. Liang, X. J. Wang, S. Yokojima, and G. Chen, J. Am. Chem. Soc. 122, 11129 (2000). 10.1021/ja000469u
28. W. Liang, S. Yokojima, D. Zhou, and G. Chen, J. Phys. Chem. A 104, 2445 (2000). 10.1021/jp990818a
29. W. Liang, S. Yokojima, M.-F. Ng, G. Chen, and G. He, J. Am. Chem. Soc. 123, 9830 (2001). 10.1021/ja0160445
30. A. Rochefort, D. R. Salahub, and P. Avouris, J. Phys. Chem. B 103, 641 (1999). 10.1021/jp983725m
31. B. Gao, J. Jiang, Z. Wu, and Y. Luo, J. Chem. Phys. 128, 084707 (2008). 10.1063/1.2839294
32. L. A. Montero-Cabrera, U. Röhrig, J. A. Padron-García, R. Crespo-Otero, A. L. Montero-Alejo, J. M. García de la Vega, M. Chergui, and U. Röthlisberger, J. Chem. Phys. 127, 145102 (2007). 10.1063/1.2761869
33. L. A. Montero, L. Alfonso, J. R. Alvarez, and E. Perez, Int. J. Quantum Chem. 37, 465 (1990). 10.1002/qua.560370416
34. M. E. Fuentes, B. Peña, C. Contreras, A. L. Montero, R. Chianelli, M. Alvarado, R. Olivas, L. M. Rodriguez, H. Camacho, and L. A. Montero-Cabrera, Int. J. Quantum Chem. 108, 1664 (2008). 10.1002/qua.21646
35. M. S. Dresselhaus, G. Dresselhaus, and R. Saito, Carbon 33, 883 (1995). 10.1016/0008-6223(95)00017-8
36. N. Hamada, S.-i. Sawada, and A. Oshiyama, Phys. Rev. Lett. 68, 1579 (1992). 10.1103/PhysRevLett.68.1579
37. R. Saito, M. Fujita, G. Dresselhaus, and M. S. Dresselhaus, Appl. Phys. Lett. 60, 2204 (1992). 10.1063/1.107080
38. M. Ouyang, J.-L. Huang, C. L. Cheung, and C. L. Lieber, Science 292, 702 (2001). 10.1126/science.1058853
39. H. Kataura, Y. Kumazawa, Y. Maniwa, I. Umezu, S. Suzuki, Y. Ohtsuka, and Y. Achiba, Synth. Met. 103, 2555 (1999). 10.1016/S0379-6779(98)00278-1
40. P. Giannozzi, Stefano Baroni, Nicola Bonini, Matteo Calandra, Roberto Car, Carlo Cavazzoni, Davide Ceresoli, Guido L. Chiarotti, Matteo Cococcioni, Ismaila Dabo, Andrea Dal Corso, Stefano de Gironcoli, Stefano Fabris, Guido Fratesi, Ralph Gebauer, Uwe Gerstmann, Christos Gougoussis, Anton Kokalj, Michele Lazzeri, Layla Martin-Samos, Nicola Marzari, Francesco Mauri, Riccardo Mazzarello, Stefano Paolini, Alfredo Pasquarello, Lorenzo Paulatto, Carlo Sbraccia, Sandro Scandolo, Gabriele Sclauzero, Ari P. Seitsonen, Alexander Smogunov, Paolo Umari, and Renata M. Wentzcovitch, J. Phys.: Condens. Matter 21, 395502 (2009). 10.1088/0953-8984/21/39/395502
41. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996). 10.1103/PhysRevLett.77.3865
42. A. M. Rappe, K. M. Rabe, E. Kaxiras, and J. D. Joannopoulos, Phys. Rev. B 41, 1227 (1990). 10.1103/PhysRevB.41.1227
43. N. Marzari, D. Vanderbilt, A. De Vita, and M. C. Payne, Phys. Rev. Lett. 82, 3296 (1999). 10.1103/PhysRevLett.82.3296
44. D. Beeman, J. Comput. Phys. 20, 130 (1976). 10.1016/0021-9991(76)90059-0
45. R. M. Wentzcovitch, Phys. Rev. B 44, 2358 (1991). 10.1103/PhysRevB.44. 2358
46. L. A. Montero, L. A. Diaz, and N. Castillo, Chem. Phys. Lett. 364, 176 (2002). 10.1016/S0009-2614(02)01050-3
47. L. A. Montero Cabrera, A. L. Montero Alejo, C. Bunge Molina, S. González Santana, R. Crespo Otero, and N. Mora Díez, NDOL2009: A computer program for calculation of approximate SCF-CI electron excitations and excited state properties of molecules with dynamic memory allocation, version 6.6, Universidad de La Habana and Universidad Autónoma de Madrid, Havana, 2009.
48. R. Pariser, J. Chem. Phys. 24, 250 (1956). 10.1063/1.1742461
49. W. Orellana and S. O. Vásquez, Phys. Rev. B 74, 125419 (2006). 10.1103/PhysRevB.74.125419
50. O. Hod and G. E. Scuseria, ACS Nano 2, 2243 (2008). 10.1021/nn8004069
51. H. Ajiki and T. Ando, Physica B 201, 349 (1994). 10.1016/0921-4526(94) 91112-6
52. K. Nakada, M. Fujita, G. Dresselhaus, and M. S. Dresselhaus, Phys. Rev. B 54, 17954 (1996). 10.1103/PhysRevB.54.17954