Hydrogenated double wall carbon nanotubes

Journal of Chemical Physics

Volumn 130, Issue 19, 2009, Pages

  Denis, Pablo A ^a   Iribarne, Federico ^a   Faccio, Ricardo ^a  

^a UNIVERSIDAD DE LA REPÚBLICA   (Uruguay)

Author keywords

[No Author keywords available]

Indexed keywords

BAND GAPS; C-H BOND; DOUBLE WALL CARBON NANOTUBE; DOUBLE-WALL CARBON NANOTUBES; FUNCTIONALIZED; INNER TUBES; INTERLAYER INTERACTIONS; LENNARD-JONES POTENTIAL; PERIODIC BOUNDARY CONDITIONS; SINGLE-WALL CARBON NANOTUBES; SMALL-DIAMETER; VIBRATIONAL MODES;

BINDING ENERGY; CHEMISORPTION; DENSITY FUNCTIONAL THEORY; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; ENERGY GAP; HYDROGEN; HYDROGENATION; SINGLE-WALLED CARBON NANOTUBES (SWCN); TUBES (COMPONENTS);

CARBON NANOTUBES;

CARBON NANOTUBE; HYDROGEN;

ARTICLE; CHEMISTRY; HYDROGENATION; THERMODYNAMICS;

HYDROGEN; HYDROGENATION; NANOTUBES, CARBON; THERMODYNAMICS;

EID: 65949095210     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3133947     Document Type: Article

References (73)

1. J. Wei, B. Jiang, D. Wu, and B. Wie, J. Phys. Chem. B 1089-5647 108, 8844 (2004). 10.1021/jp049434x
2. H. Qi, C. Qian, and J. Liu, Nano Lett. 1530-6984 7, 2417 (2007). 10.1021/nl071089a
3. S. Y. Kim, J. Lee, C. W. Na, J. Park, K. Seo, and B. Kim, Chem. Phys. Lett. 0009-2614 413, 300 (2005). 10.1016/j.cplett.2005.07.093
4. A. Koshio, M. Yudasaka, and S. Ijima, J. Phys. Chem. C 1932-7447 111, 10 (2007). 10.1021/jp0672914
5. Q. Liu, W. Ren, F. Li, H. Cong, and H. -M. Cheng, J. Phys. Chem. C 1932-7447 111, 5006 (2007). 10.1021/jp068672k
6. V. K. Kayastha, S. Wu, J. Moscatello, and Y. K. Yap, J. Phys. Chem. C 1932-7447 111, 10158 (2007). 10.1021/jp073551l
7. L. Ci, R. Vajtai, and P. M. Ajayan, J. Phys. Chem. C 1932-7447 111, 9077 (2007). 10.1021/jp072123c
8. F. Villalpando-Paez, H. Son, D. Nezich, Y. P. Hsieh, J. Kong, Y. A. Kim, D. Shimamoto, H. Muramatsu, T. Hayashi, M. Endo, M. Terrones, and M. S. Dresselhaus, Nano Lett. 1530-6984 8, 3879 (2008). 10.1021/nl802306t
9. K. Liu, W. Wang, Z. Xu, X. Bai, E. Wang, Y. Yao, J. Zhang, and Z. Liu, J. Am. Chem. Soc. 0002-7863 131, 62 (2009). 10.1021/ja808593v
10. T. Hayashi, D. Shimamoto, Y. A. Kim, H. Muramatsu, F. Okino, H. Touhara, T. Shimada, Y. Miyauchi, S. Maruyama, M. Terrones, M. S. Dresselhaus, and M. Endo, ACS Nano 1936-0851 2, 485 (2008). 10.1021/nn700391w
11. G. Marcolongo, G. Ruaro, M. Gobbo, and M. Meneghetti, Chem. Commun. (Cambridge) 1359-7345 46, 4925 (2007). 10.1039/b711249a
12. C. E. Giusca, Y. Tison, and S. R. P. Silva, Nano Lett. 1530-6984 8, 3350 (2008). 10.1021/nl801782k
13. Y. -K. Kwon and D. Tomanek, Phys. Rev. B 0163-1829 58, R16001 (1998). 10.1103/PhysRevB.58.R16001
14. W. Song, M. Ni, J. Lu, Z. Gao, S. Nagase, D. Yu, H. Ye, and X. Zhang, Chem. Phys. Lett. 0009-2614 414, 429 (2005). 10.1016/j.cplett.2005.08.085
15. S. Okada and A. Oshiyama, Phys. Rev. Lett. 0031-9007 91, 216801 (2003). 10.1103/PhysRevLett.91.216801
16. V. Zolyomi, A. Rusznyak, J. Kurti, A. Gali, H. Kuzmany, A. Szabados, and P. R. Surjan, Phys. Status Solidi B 0370-1972 243, 3476 (2006). 10.1002/pssb.200669161
17. P. M. Singer, P. Wzietek, H. Alloul, F. Simon, and H. Kuzmany, Phys. Rev. Lett. 0031-9007 95, 236403 (2005). 10.1103/PhysRevLett.95.236403
18. G. E. Giusca, Y. Tison, and S. R. P. Silva, NANO 1793-2920 3, 65 (2008). 10.1142/S1793292008000903
19. R. Saito, G. Dresselhaus, and M. S. Dresselhaus, J. Appl. Phys. 0021-8979 73, 494 (1993). 10.1063/1.353358
20. R. Moradian, S. Azadi, and H. Refii-tabar, J. Phys.: Condens. Matter 0953-8984 19, 176209 (2007). 10.1088/0953-8984/19/17/176209
21. R. Scipioni, A. Oshiyama, and T. Ohno, Chem. Phys. Lett. 0009-2614 455, 88 (2008). 10.1016/j.cplett.2008.02.059
22. W. Guo and Y. Guo, J. Am. Chem. Soc. 0002-7863 129, 2730 (2007). 10.1021/ja0662063
23. E. Bakalis and F. Zerbetto, Chem. Phys. Lett. 0009-2614 463, 139 (2008). 10.1016/j.cplett.2008.08.029
24. S. B. Fagan and V. Lemos, Phys. Status Solidi B 0370-1972 244, 142 (2007). 10.1002/pssb.200672584
25. A. J. Du, Z. H. Zhu, C. H. Sun, Y. Chen, G. Q. Lu, and S. C. Smith, Chem. Phys. Lett. 0009-2614 468, 257 (2009). 10.1016/j.cplett.2008.12.043
26. T. Jayasekera, B. A. Landis, and J. W. Mintmire, Int. J. Quantum Chem. 0020-7608 108, 2943 (2008). 10.1002/qua.21888
27. H. W. Zhang, L. Wang, and J. B. Wang, Comput. Mater. Sci. 0927-0256 39, 664 (2007). 10.1016/j.commatsci.2006.08.016
28. G. Zheng, Q. Li, K. Jiang, X. Zhang, J. Chen, Z. Ren, and S. Fan, Nano Lett. 1530-6984 7, 1622 (2007). 10.1021/nl070585w
29. G. Roman Perez and J. M. Soler, e-print arXiv:0812.0244v1.
30. V. Zolyomi, J. Koltai, A. Rusznyak, J. Kurti, A. Gali, F. Simon, H. Kuzmany, A. Szabados, and P. R. Surjan, Phys. Rev. B 0163-1829 77, 245403 (2008). 10.1103/PhysRevB.77.245403
31. B. N. Khare, M. Meyyappan, A. M. Cassell, C. V. Nguyen, and J. Han, Nano Lett. 1530-6984 2, 73 (2002). 10.1021/nl015646j
32. G. P. Miller, J. Kintigh, E. Kim, P. F. Weck, S. Berber, and D. Tomanek, J. Am. Chem. Soc. 0002-7863 130, 2296 (2008). 10.1021/ja0775366
33. A. Nikitin, H. Ogasawara, D. Mann, R. Denecke, Z. Zhang, H. Dai, K. Cho, and A. Nilsson, Phys. Rev. Lett. 0031-9007 95, 225507 (2005). 10.1103/PhysRevLett.95.225507
34. K. S. Kim, D. J. Bae, J. R. Kim, K. A. Park, S. C. Lim, J. -J. Kim, W. B. Choi, C. Y. Park, and Y. H. Lee, Adv. Mater. (Weinheim, Ger.) 0935-9648 14, 1818 (2002). 10.1002/adma.200290008
35. K. Fu, H. Li, A. Kitaygorodskiy, A. M. Rao, and Y. P. Sun, Nano Lett. 1530-6984 2, 1165 (2002). 10.1021/nl020212p
36. K. Fu, H. Li, A. Kitaygorodskiy, L. F. Allard, and Y. -P. Sun, J. Am. Chem. Soc. 0002-7863 126, 4669 (2004). 10.1021/ja030312c
37. C. W. Bauschlicher, Nano Lett. 1530-6984 1, 223 (2001). 10.1021/nl010018n
38. C. W. Bauschlicher, Chem. Phys. Lett. 0009-2614 322, 237 (2000). 10.1016/S0009-2614(00)00426-7
39. C. W. Bauschlicher and C. R. So, Nano Lett. 1530-6984 2, 337 (2002). 10.1021/nl020283o
40. S. M. Lee, K. Hyeok, Y. H. Lee, G. Seifert, and T. Frauenheim, J. Am. Chem. Soc. 0002-7863 123, 5059 (2001). 10.1021/ja003751+
41. A. Bilic and J. D. Gale, J. Phys. Chem. C 1932-7447 112, 12568 (2008). 10.1021/jp802104n
42. F. H. Yang, A. J. Lachawiec, and R. T. Yang, J. Phys. Chem. B 1089-5647 110, 6236 (2006). 10.1021/jp056461u
43. Z. Zhou, J. Zhao, Z. Chen, X. Gao, T. Yan, B. Wen, and P. v. R. Schleyer, J. Phys. Chem. B 1089-5647 110, 13363 (2006). 10.1021/jp0622740
44. T. C. Dinadayalane, A. Kaczmarek, J. Lukaszewicz, and J. Leszczynski, J. Phys. Chem. C 1932-7447 111, 7376 (2007). 10.1021/jp066469j
45. J. S. Arellano, L. M. Molina, A. Rubio, M. J. Lopez, and J. A. Alonso, J. Chem. Phys. 0021-9606 117, 2281 (2002). 10.1063/1.1488595
46. O. Gulseren, T. Yildirim, and S. Ciraci, Phys. Rev. B 0163-1829 66, 121401 (2002). 10.1103/PhysRevB.66.121401
47. K. A. Park, K. Seo, and Y. H. Lee, J. Phys. Chem. B 1089-5647 109, 8967 (2005). 10.1021/jp0500743
48. G. X. Jia, J. Q. Li, and Y. F. Zhang, Chem. Phys. Lett. 0009-2614 418, 40 (2006). 10.1016/j.cplett.2005.10.096
49. V. Barone, J. Heyd, and G. E. Scuseria, J. Chem. Phys. 0021-9606 120, 7169 (2004). 10.1063/1.1668635
50. Y. Ma, P. O. Lehtinen, A. S. Foster, and R. M. Nieminen, Phys. Rev. B 0163-1829 72, 085451 (2005). 10.1103/PhysRevB.72.085451
51. P. A. Denis, R. Faccio, and A. W. Mombru, ChemPhysChem 1439-4235 10, 715 (2009). 10.1002/cphc.200800592
52. P. A. Denis, J. Phys. Chem. C 1932-7447 113, 5612 (2009). 10.1021/jp808599w
53. R. Faccio, H. Pardo, P. A. Denis, R. Y. Oeiras, F. M. Araujo-Moreira, M. Verissimo-Alves, and A. W. Mombru, Phys. Rev. B 0163-1829 77, 035416 (2008). 10.1103/PhysRevB.77.035416
54. P. A. Denis and R. Faccio, Chem. Phys. Lett. 0009-2614 460, 486 (2008). 10.1016/j.cplett.2008.06.031
55. P. A. Denis, Int. J. Quantum Chem. 0020-7608 109, 772 (2009). 10.1002/qua.21886
56. P. A. Denis, Chem. Phys. 0301-0104 353, 79 (2008). 10.1016/j.chemphys. 2008.07.024
57. J. P. Perdew and A. Zunger, Phys. Rev. B 0163-1829 23, 5048 (1981). 10.1103/PhysRevB.23.5048
58. D. M. Ceperley and B. J. Alder, Phys. Rev. Lett. 0031-9007 45, 566 (1980). 10.1103/PhysRevLett.45.566
59. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 0031-9007 77, 3865 (1996). 10.1103/PhysRevLett.77.3865
60. P. Ordejon, E. Artacho, and J. M. Soler, Phys. Rev. B 0163-1829 53, R10441 (1996). 10.1103/PhysRevB.53.R10441
61. J. M. Soler, E. Artacho, J. D. Gale, A. Garcia, J. Junquera, P. Ordejon, and D. Sanchez-Portal, J. Phys.: Condens. Matter 0953-8984 14, 2745 (2002). 10.1088/0953-8984/14/11/302
62. R. Rurali, N. Lorente, and P. Ordejon, Phys. Rev. Lett. 0031-9007 95, 209601 (2005). 10.1103/PhysRevLett.95.209601
63. F. S. Boys and F. Bernardi, Mol. Phys. 0026-8976 19, 553 (1970). 10.1080/00268977000101561
64. N. Troullier and J. L. Martins, Phys. Rev. B 0163-1829 43, 1993 (1991). 10.1103/PhysRevB.43.1993
65. S. Grimme, J. Antony, T. Schwabe, and C. Muck-Lichtenfeld, Org. Biomol. Chem. 1477-0520 5, 741 (2007). 10.1039/b615319b
66. Y. Zhao and D. G. Truhlar, J. Chem. Theory Comput. 1549-9618 3, 289 (2007). 10.1021/ct6002719
67. G. C. McIntosh, D. Tomanek, and Y. W. Park, Phys. Rev. B 0163-1829 67, 125419 (2003). 10.1103/PhysRevB.67.125419
68. S. Okada, Chem. Phys. Lett. 0009-2614 438, 59 (2007). 10.1016/j.cplett.2007.02.058
69. O. Byl, P. Kondratyuk, S. T. Forth, S. A. Fitzgerald, L. Cheng, J. K. Johnson, and J. T. Yates, J. Am. Chem. Soc. 0002-7863 125, 5889 (2003). 10.1021/ja020949g
70. R. M. Ribeiro, N. M. R. Peres, J. Coutinho, and P. R. Briddon, Phys. Rev. B 0163-1829 78, 075442 (2008). 10.1103/PhysRevB.78.075442
71. A. Ricca and C. W. Bauschlicher, Chem. Phys. 0301-0104 324, 455 (2006). 10.1016/j.chemphys.2005.11.010
72. M. Dion, H. Rydberg, E. Schroder, D. C. Langreth, and B. I. Lundqvist, Phys. Rev. Lett. 0031-9007 92, 246401 (2004). 10.1103/PhysRevLett.92.246401
73. A. Szabados, L. P. Biro, and P. R. Surjan, Phys. Rev. B 0163-1829 73, 195404 (2006).