Ab initio study of an iron atom interacting with single-wall carbon nanotubes

Physical Review B - Condensed Matter and Materials Physics

Volumn 67, Issue 20, 2003, Pages

  Fagan, Solange B ^a   Mota, R ^a   da Silva, Antônio J R ^b   Fazzio, A ^b  

^a FEDERAL UNIVERSITY OF SANTA MARIA   (Brazil)

^b UNIVERSITY OF SÃO PAULO   (Brazil)

Author keywords

[No Author keywords available]

Indexed keywords

CARBON; IRON;

AB INITIO CALCULATION; ACCELERATION; ARTICLE; ATOMIC PARTICLE; CALCULATION; ENERGY; HYBRIDIZATION; MAGNETISM; MOLECULAR INTERACTION; NANOTECHNOLOGY; POLARIZATION; TUBE;

EID: 0037488310     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.67.205414     Document Type: Article

References (33)

1. H. Dai, Surf. Sci. 500, 218 (2002).
2. M.S. Dresselhaus, G. Dresselhaus, and P. Avouris, Carbon Nanotubes (Springer, Berlin, 2001).
3. A.N. Andriotis, M. Menon, and G. Froudakis, Phys. Rev. Lett. 85, 3193 (2000);
4. A.N. Andriotis, M. Menon, and G. Froudakis, Phys. Rev. B 61, R13 393 (2000);
5. A.N. Andriotis, M. Menon, and G. Froudakis, Chem. Phys. Lett. 320, 425 (2000);
6. Y.H. Lee, S.G. Kim, and D. Tomanek, Phys. Rev. Lett. 78, 2393 (1997);
7. K. Kong, S. Han, and J. Ihm, Phys. Rev. B 60, 6074 (1999).
8. Y. Zhang, N.W. Franklin, R.J. Chen, and H. Dai, Chem. Phys. Lett. 331, 35 (2000).
9. C. Journet, W. Maser, P. Bernier, A. Loiseau, M. Delachapelle, S. Lefrant, P. Deniard, R. Lee, and J. Fischer, Nature (London) 388, 756 (1997);
10. G.G. Tibbetts, M.G. Devour, and E.J. Rodda, Carbon 25, 367 (1987).
11. A.N. Andriotis, M. Menon, and G. Froudakis, Appl. Phys. Lett. 76, 3890 (2000).
12. K. Tsukagoshi, B. Alphenaar, and H. Ago, Nature (London) 401, 572 (1999);
13. M.B. Nardelli, J.L. Fattebert, and J. Bernholc, Phys. Rev. B 64, 245423 (2001).
14. A.A. Setlur, J.Y. Dai, J.M. Lauerhaas, P.L. Washington, and R.P.H. Chang, J. Mater. Res. 13, 2139 (1998).
15. C. Binns, S.H. Baker, A.M. Keen, S.N. Mozley, C. Norris, H.S. Derbyshire, and S.C. Bayliss, Phys. Rev. B 53, 7451 (1996);
16. M. Bumer, J. Libuda, and H.-J. Freund, Surf. Sci. 327, 321 (1995).
17. D.M. Duffy and J.A. Blackman, Phys. Rev. B 58, 7443 (1998);
18. Phys. Rev. B P. Krüger, M. Taguchi, J.C. Parlebas, and A. Kotani, 59, 15 093 (1999);
19. Phys. Rev. B P. Krüger, A. Rakotomahevitra, J.C. Parlebas, and C. Demangeat, 57, 5276 (1998);
20. S.S. Peng, B.R. Cooper, and Y.G. Hao, Philos. Mag. B 73, 611 (1996).
21. J.W. Mintmire, B.I. Dunlap, and C.T. White, Phys. Rev. Lett. 68, 631 (1992).
22. P. Hohenberg and W. Kohn, Phys. Rev. 136, 864B (1964);
23. W. Kohn and L.J. Sham, Phys. Rev. 140, 1133A (1965).
24. P. Ordejón, E. Artacho, and J.M. Soler, Phys. Rev. B 53, 10 441 (1996);
25. D. Sánchez-Portal, E. Artacho, and J.M. Soler, Int. J. Quantum Chem. 65, 453 (1997).
26. O.F. Sankey and D.J. Niklewski, Phys. Rev. B 40, 3979 (1989).
27. E. Artacho, D. Sánchez-Portal, P. Ordejón, A. Garcia, and J.M. Soler, Phys. Status Solidi B 215, 809 (1999).
28. J.P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996).
29. N. Troullier and J.L. Martins, Phys. Rev. B 43, 1993 (1991).
30. H. Katayama-Yoshida and A. Zunger, Phys. Rev. Lett. 53, 1256 (1984);
31. H. Katayama-Yoshida and A. Zunger, Phys. Rev. B 31, 7877 (1985);
32. Phys. Rev. B A. Fazzio, M. Caldas, and A. Zunger, 30, 3430 (1984).
33. R. Pandey, B.K. Rao, P. Jena, and J.M. Newsam, Chem. Phys. Lett. 321, 142 (2000).