Ab initio calculations on the magnetic properties of hydrogenated boron nitride nanotubes

Journal of Physical Chemistry C

Volumn 112, Issue 42, 2008, Pages 16231-16235

  Li, Feng ^a,b   Zhu, Zhonghua ^b   Zhao, Mingwen ^c   Xia, Yueyuan ^c  

^a TAISHAN UNIVERSITY   (China)

^b UNIVERSITY OF QUEENSLAND   (Australia)

^c SHANDONG UNIVERSITY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

ADSORPTION; ATOMIC PHYSICS; BORON; BORON NITRIDE; DEFECTS; HYDROGEN; HYDROGENATION; HYDROGENOLYSIS; MAGNETIC MATERIALS; MAGNETIC PROPERTIES; MAGNETISM; MAGNETIZATION; MAGNETS; MATERIALS PROPERTIES; NANOSTRUCTURES; NANOTUBES; NITRIDES; VACANCIES;

AB INITIO; AB INITIO CALCULATIONS; B ATOMS; BORON NITRIDE NANOTUBES; EXTERNAL SURFACES; HYDROGEN ATOMS; LOCAL SPIN DENSITY APPROXIMATIONS; NONMAGNETIC; SPONTANEOUS MAGNETIZATIONS; SYNTHETIC ROUTES; UNPAIRED ELECTRONS; VACANCY DEFECTS;

ATOMS;

EID: 55649122814     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp802524m     Document Type: Article

References (26)

1. Makarova, T. L.; Sundqvist, B.; Ḧ.; ohne, R.; Esquinazi, P.; Kopelevich, Y.; Scharff, P.; Davydov, V. A.; Kashevarova, L. S.; Rakhmanina, A. V. Nature 2001, 413, 716.
2. Esquinazi, P.; Setzer, A.; Hohne, R.; Semmelhack, C.; Kopelevich, Y.; Spemann, D.; Butz, T.; Kohlstrunk, T. B.; Losche, M. Phys. Rev. B 2002, 66, 024429.
3. Lehtinen, P. O.; Foster, A. S.; Ayuela, A.; Krasheninnikov, A.; Nordlund, K.; Nieminen, R. M. Phys. Rev. Lett. 2004, 91, 017202.
4. Lehtinen, P. O.; Foster, A. S.; Ayuela, A.; Vehviläinen, T. T.; Nieminen, R. M. Phys. Rev. B 2004, 69, 155422.
5. Fujita, M.; Wakabayashi, K.; Nakata, K.; Kusakabe, K. J. Phys. Soc. Jpn. 1996, 65, 1920.
6. Ma, Y. C.; Lehtinen, P. O.; Foster, A. S.; Nieminen, R. M. New J. Phys. 2004, 6, 68.
7. Si, M. S.; Xue, D. S. Phys. Rev. B 2007, 75, 193409.
8. Schmidt, T. M.; Baierle, R. J.; Piquini, P.; Fazzio, A. Phys. Rev. B 2003, 67, 113407.
9. Wu, R. Q.; Liu, L.; Peng, G. W.; Feng, Y. P. Appl. Phys. Lett. 2005, 86, 122510.
10. Si, M. S.; Xue, D. S. Europhys. Lett. 2006, 76, 664.
11. Li, F.; Zhu, Z. H.; Lu, G. Q.; Zhao, M. W.; Xia, Y. Y.; Chen, Y. Appl. Phys. Lett. 2008, 92, 102515.
12. Kusakabe, K.; Maruyama, M. Phys. Rev. B 2003, 67, 092406.
13. Pei, X. Y.; Yang, X. P.; Dong, J. M. Phys. Rev. B 2006, 73, 195417.
14. Ma, Y. C.; Lehtinen, P. O.; Foster, A. S.; Nieminen, R. M. Phys. Rev. B 2005, 72, 085451.
15. Ma, R.; Bando, Y.; Zhu, H. W.; Sato, T.; Xu, C.; Wu, D. J. J. Am. Chem. Soc. 2002, 124, 7672.
16. Barajas-Barraza, R. E.; Guirado-Lo'pez, R., A. Phys. Rev. B 2002, 66, 155426.
17. Wu, X. J.; Yang, J. L.; Hou, J. G.; Zhu, Q. S. J. Chem. Phys. 2004, 17, 8481.
18. '(18) Ordejón, P.; Artacho, E.; Soler, J. M. Phys. Rev. B 1996, 53, R10441.
19. Sánchez-Portal, D.; Ordejón, P.; Artacho, E.; Soler, J. M. Int. J. Quantum Chem. 19976, 553.
20. Soler, J. M.; Artacho, E.; Gale, J. D.; García, A.; Junquera, J.; Ordejón, P.; Sánchez-Portal, D. J. J. Phys.: Condens. Matter 200214, 2745.
21. Troullier, N.; Martins, J. L. Phys. Rev. B 1991, 43, 1993.
22. Kleinman, L.; Bylander, D. M. Phys. Rev. Lett. 1982, 48, 1425.
23. Bylander, D. M.; Kleinman, L. Phys. Rev. B 1990, 41, 907.
24. Perdew, J.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996, 77, 3865.
25. Monkhorst, H. J.; Pack, J. D. Phys. Rev. B 1976, 13, 5188.
26. Xiang, H. J.; Yang, J. L.; Hou, J. G.; Zhu, Q. S. Phys. Rev. B 2003, 68, 035427.