Hydrogen adsorption on carbon-doped boron nitride nanotube

Journal of Physical Chemistry B

Volumn 110, Issue 42, 2006, Pages 21184-21188

  Baierle, Rogério J ^a   Piquini, Paulo ^a   Schmidt, Tomé M ^b   Fazzio, Adalberto ^c  

^a FEDERAL UNIVERSITY OF SANTA MARIA   (Brazil)

^b FEDERAL UNIVERSITY OF UBERLÂNDIA   (Brazil)

^c UNIVERSITY OF SÃO PAULO   (Brazil)

Author keywords

[No Author keywords available]

Indexed keywords

ADSORPTION; DOPING (ADDITIVES); HYDROGEN BONDS; PROBABILITY DENSITY FUNCTION; SEMICONDUCTING BORON; SUBSTITUTION REACTIONS;

ADSORBED HYDROGEN; ATOMIC HYDROGEN; CARBON SUBSTITUTION; NONDOPED NANOTUBES;

CARBON NANOTUBES;

EID: 33751287974     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp061587s     Document Type: Article

References (30)

1. Dillon, A. C.; Jones, K. M.; Bekkedahl, T. A.; Kiang, C. H.; Bethume, D. S.; Heben, M. J. Nature 1997, 386, 377.
2. Liu, C.; Fan, Y. Y.; Liu, M.; Cong, H. T.; Cheng, H. M.; Dresselhaus, M. S. Science 1999, 286, 1127.
3. Zandonella, C. Nature 2001, 410, 734.
4. Yang, R, T. Carbon 2000, 38, 623.
5. Hirscher, M.; Becher, M.; Haluska, M.; Dettlaff-Weglikowska, U.; Quintel, A.; Duesberg, G. S.; Choi, Y.-M.; Downes, P.; Hulman, M.; Roth, S.; Stepanek, I.; Bernier, P. Appl. Phys. A 2001, 72, 129.
6. Ma, R.; Bando, Y.; Zhu, H.; Sato, T.; Xu, C.; Wu, D. J. Am. Chem. Soc. 2002, 124, 7672.
7. Oku, T.; Kuno, M.; Narita, I. J. Phys. Chem. Solids 2004, 65, 549.
8. Wu, X.; Yang, J.; Hou, J. G.; Zhu, Q. J. Chem. Phys. 2004, 121, 8481;
9. Phys. Rev. B 2004, 69, 153411.
10. Lan, A.; Mukasyan, A. J. Phys. Chem. B 2005, 109, 16011.
11. Tang, C.; Bando, Y.; Ding, X.; Qi, S.; Golberg, D. J. Am. Chem. Soc. 2002, 124, 14550.
12. Jhi, S.-H.; Kwon, Y.-K. Phys. Rev. B 2004, 69, 245407.
13. Terrones, M.; Golberg, D.; Grobert, N.; Seeger, T.; Reyes-Reyes, M.; Mayne, M.; Kamalakaran, R.; Dorozhkin, P.; Dong, Z. C.; Terrones, H.; Ruble, M.; Bando, Y. Adv. Mater. 2003, 15, 1899.
14. Golberg, D.; Bando, Y.; Bourgeois, L.; Kurashima, K.; Sata, T. Carbon 2000, 38, 2017.
15. Yin, L. W.; Bando, Y.; Golberg, D.; Gloter, A.; Li, M. S.; Yuan, X. L.; Sekiquchi, T. J. Am. Chem. Soc. 2005, 127, 16354.
16. Ordejón, P.; Artacho, E.; Soler, J. M. Phys. Rev. B 1996, 53, 10441.
17. Sánchez-Portal, D.; Ordejón, P.; Artacho, E.; Soler, J. M. Int. J. Quantum Chem. 1997, 65, 453.
18. Sankey, O. F.; Nikleswsky, D. J. Phys. Rev. B 1989, 40, 3979.
19. Troullier, N.; Martins, J. L. Phys. Rev. B 1991, 43, 1993.
20. Kleinman, L.; Bylander, D. M. Phys. Rev. Lett. 1982, 48, 1425.
21. Monkhorst, H. J.; Pack, J. D. Phys. Rey. B 1976, 13, 5188.
22. For example, the calculated binding energy of the CM-H is -2.02 eV, using the GGA approach, while the LDA + BSSE gives -2.31 eV. On the other hand, the weakly bound Ha molecule on, the CN defect gives a binding energy of -0.06 eV using the GGA and -0.16 eV using the LDA + BSSE.
23. Tournus, F.; Charlier, J.-C. Phys. Rev. B 2005, 71, 165421.
24. Boys, S.; Bernardi, F. Mol. Phys. 1970, 79, 553.
25. Ceperley, D. M.; Alder, B. J. Phys. Rev. Lett. 1980, 45, 566.
26. Perdew, J. P.; Zunger, A. Phys. Rev. B 1981, 23, 5048.
27. Van de Walle, C. G.; Neugebauer, J. Nature 2003, 423, 626.
28. Schmidt, T. M.; Baierle, R. J.; Piquini, P.; Fazzio, A. Phys. Rev B 2003, 67, 113407.
29. Piquini, P.; Baierle, R. J.; Schmidt, T. M.; Fazzio, A. Nanotechnology 2005, 16, 827.
30. Wu, X.; Yang, J.; How, J. H.; Zhu, Q. J. Chem. Phys. 2006, 124, 54706.