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Ab Initio Study of Si Doped Carbon Nanotubes: Electronic and Structural Properties

  • A. Fazzio (a1) (a2), R. J. Baierle (a3), Solange B. Fagan (a2), Ronaldo Mota (a2) and Antônio J. R. da Silva (a1)...

Abstract

We report the electronic and structural properties of silicon doped carbon nanotubes using first principles calculations based on the density-functional theory. In the doped metallic nanotube a resonant state appears about 0.7 eV above the Fermi level and for the semiconductor tube the Si introduces an empty level at approximately 0.6 eV above the top of the valence band.

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1. Iijima, S., Nature (London) 354, 56 (1991).
2. Hamada, N., Sawada, S., and Oshiyama, A., Phys. Rev. Lett. 68, 1579 (1992);
Saito, R., Fujita, M., Dresselhaus, G., and Dresselhaus, M. S., Appl. Phys. Lett. 60, 2204 (1992).
3. Stephen, O., Ajayan, P. M., Colliex, C., Redlich, P., Lambert, J. M., Bernier, P., and Lefin, P., Science 266, 1683 (1994);
Suenaga, K., Colliex, C., Demoncy, N., Loiseau, A., Pascard, H., and Willaime, F., Science 278, 653 (1997).
4. Terrones, M., Benito, A. M., Manteca-Diego, C., Hsu, W. K., Osman, O. I., Hare, J. P., Reid, D. G., Terrones, H., Cheetham, A. K., Prassides, K., Kroto, H. W., and Walton, D. R. M., Chem. Phys. Lett. 257, 576 (1996).
5. Ray, C., Pellarin, M., Lermé, J. L., Vialle, J. L., Broyer, M., Blase, X., Mélinom, P., Kéghélian, P., and Perez, A., Phys. Rev. Lett. 80, 5365 (1998).
6. Fu, C.-C., Weissmann, M., Machado, M., and Ordejón, P., Phys. Rev. B 63, 85411 (2001).
7. Pauling, L., The Nature of the Chemical Bond and the Structure of molecules and Crystals; an Introduction to Modern Structural Chemistry, 3rd ed., Cornell University Press, Ithaca, New York, 1960.
8. Fye, J. L. and Jarrold, M. F., J. Phys. Chem A 101, 1836 (1997);
Kimura, T., Sugai, T., and Shinohara, H., Chem. Phys. Lett 256, 269 (1996).
9. Pellarin, M., Ray, C., Lermé, J. L., Vialle, J. L., Broyer, M., Blase, X., Kéghélian, P., Mélinon, P., and Perez, A., J. Chem. Phys. 110, 6927 (1999).
10. Ordejón, P., Artacho, E., and Soler, J. M., Phys. Rev. B 53, 10441 (1996);
Sánchez-Portal, D., Ordejón, P., Artacho, E., and Soler, J. M., Int. J. Quantum Chem. 65, 453 (1997)
11. Sankey, O. F. and Niklewski, D. J., Phys. Rev. B 40, 3979 (1989).
12. Artacho, E., Sánchez-Portal, D., Ordejón, P., García, A., and Soler, J. M., Phys. Stat. Sol. (b) 215, 809 (1999) and references therein.
13. Troullier, N. and Martins, J. L., Phys. Rev. B 43, 1993 (1991).
14. Ceperley, D. M. and Alder, B. J., Phys. Rev. Lett. 45, 566 (1980).
15. Perdew, J. P. and Zunger, A., Phys. Rev. B 23, 5048 (1981).
16. Billas, I. M. L., Massobrio, C., Parrinello, M., Branz, W., Tast, F., Malinowski, N., Heinebrodt, M., and Martin, T. P., J. Chem. Phys. 111, 6787 (1999).
17. See Baierle, R. et al, Phys. Rev. B (to appear June (2001)) for more information about formation energy.

Ab Initio Study of Si Doped Carbon Nanotubes: Electronic and Structural Properties

  • A. Fazzio (a1) (a2), R. J. Baierle (a3), Solange B. Fagan (a2), Ronaldo Mota (a2) and Antônio J. R. da Silva (a1)...

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