Theoretical study of hydrogen atom adsorbed on carbon-doped BN nanotubes

Physics Letters, Section A: General, Atomic and Solid State Physics

Volumn 357, Issue 4-5, 2006, Pages 369-373

  Li, Feng ^a,b   Xia, Yueyuan ^a   Zhao, Mingwen ^a   Liu, Xiangdong ^a   Huang, Boda ^a   Ji, Yanju ^a   Song, Chen ^a  

^a SHANDONG UNIVERSITY   (China)

^b TAISHAN UNIVERSITY   (China)

Author keywords

Density functional theory; Electronic structure; Hydrogen decorated C doped boron nitride nanotube

Indexed keywords

ADSORPTION; ATOMS; BORON NITRIDE; ELECTRONIC STRUCTURE; III-V SEMICONDUCTORS; NANOTUBES; NITRIDES;

ADSORPTION ENERGIES; ADSORPTION SITE; ADSORPTION STRUCTURES; BORON NITRIDE NANOTUBES (BNNTS); C-DOPED; DOPING EFFECTS; HYDROGEN ATOMS; THEORETICAL STUDY;

DENSITY FUNCTIONAL THEORY;

EID: 33746242244     PISSN: 03759601     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.physleta.2006.04.100     Document Type: Article

References (25)

1. Chopra N.G., et al. Science 269 (1995) 966
2. Golberg D., Bando Y., Han W., Kurashima K., and Sato T. Chem. Phys. Lett. 308 (1999) 337
3. Tang C.C., Bando Y., Sato T., and Kurashima K. Chem. Commun. 12 (2002) 1290
4. Dresselhaus M.S., Dresselhaus G., and Eklund P.C. Science of Fullerenes and Carbon Nanotubes (1996), Academic Press, San Diego, CA
5. Rubio A., Corkill J., and Cohen M.L. Phys. Rev. B 49 (1994) 5081
6. Wu R.Q., Liu L., Peng G.W., and Feng Y.P. Appl. Phys. Lett. 86 (2005) 122510
7. Schmidt T.M., Baierle R.J., Piquini P., and Fazzio A. Phys. Rev. B 67 (2003) 113407
8. Ma R., et al. J. Am. Chem. Soc. 124 (2002) 7672
9. Wu X.J., Yang J.L., Hou J.G., and Zhu Q.S. Phys. Rev. B 69 (2004) 153411
10. Ordejón P., Artacho E., and Soler J.M. Phys. Rev. B 53 (1996) R10441
11. Sánchez-Portal D., Ordejón P., Artacho E., and Soler J.M. Int. J. Quantum Chem. 65 (1997) 53
12. Soler J.M., Artacho E., Gale J.D., García A., Junquera J., Ordejón P., and Sánchez-Portal D. J. Phys.: Condens. Matter 14 (2002) 2745 and references therein
13. Troullier N., and Martins J.L. Phys. Rev. B 43 (1991) 1993
14. Kleinman L., and Bylander D.M. Phys. Rev. Lett. 48 (1982) 1425
15. Bylander D.M., and Kleinman L. Phys. Rev. B 41 (1990) 907
16. Perdew J.P., and Zunger A. Phys. Rev. B 23 (1981) 5048
17. Monkhorst H.J., and Pack J.D. Phys. Rev. B 13 (1976) 5188
18. Maseras F., and Morokuma K. J. Comput. Chem. 16 (1995) 1170
19. Humbel S., Sieber S., and Morokuma K. J. Chem. Phys. 105 (1996) 1959
20. Bauschlicher C.W. Nano Lett. 1 (2001) 223
21. Froudakis G.E. Nano Lett. 1 (2001) 179
22. M.J. Frisch, et al., Gaussian, 2003
23. Becke A.D. J. Phys. Chem. 98 (1993) 5648
24. Lee C., Yang W., and Parr R.G. Phys. Rev. B 37 (1998) 785
25. Dewar M., and Thiel W. J. Am. Chem. Soc. 99 (1977) 4499