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.
Similar content being viewed by others
References
S. Iijima, Nature (London) 354, 56 (1991).
N. Hamada, S. Sawada, and A. Oshiyama, Phys. Rev. Lett. 68, 1579 (1992)
O. Stephen, P. M. Ajayan, C. Colliex, P. Redlich, J. M. Lambert, P. Bernier, and P. Lefin, Science 266, 1683 (1994)
M. Terrones, A. M. Benito, C. Manteca-Diego, W. K. Hsu, O. I. Osman, J. P. Hare, D. G. Reid, H. Terrones, A. K. Cheetham, K. Prassides, H. W. Kroto, and D. R. M. Walton, Chem. Phys. Lett. 257, 576 (1996).
C. Ray, M. Pellarin, J. L. Lermé, J. L. Vialle, M. Broyer, X. Blase, P. Mélinom, P. Kéghélian, and A. Perez, Phys. Rev. Lett. 80, 5365 (1998).
C.-C. Fu, M. Weissmann, M. Machado, and P. Ordejón, Phys. Rev. B 63, 85411 (2001).
L. Pauling, 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.
J. L. Fye and M. F. Jarrold, J. Phys. Chem A 101, 1836 (1997)
M. Pellarin, C. Ray, J. L. Lermé, J. L. Vialle, M. Broyer, X. Blase, P. Kéghélian, P. Mélinon, and A. Perez, J. Chem. Phys. 110, 6927 (1999).
P. Ordejón, E. Artacho, and J. M. Soler, Phys. Rev. B 53, 10441 (1996)
O. F. Sankey and D. J. Niklewski, Phys. Rev. B 40, 3979 (1989).
E. Artacho, D. Sánchez-Portal, P. Ordejón, A. García, and J. M. Soler, Phys. Stat. Sol. (b) 215, 809 (1999) and references therein.
N. Troullier and J. L. Martins, Phys. Rev. B 43, 1993 (1991).
D. M. Ceperley and B. J. Alder, Phys. Rev. Lett. 45, 566 (1980).
J. P. Perdew and A. Zunger, Phys. Rev. B 23, 5048 (1981).
I. M. L. Billas, C. Massobrio, M. Parrinello, W. Branz, F. Tast, N. Malinowski, M. Heinebrodt, and T. P. Martin, J. Chem. Phys. 111, 6787 (1999).
See R. Baierle et al, Phys. Rev. B (to appear June (2001)) for more information about formation energy.
Author information
Authors and Affiliations
Rights and permissions
About this article
Cite this article
Fazzio, A., Baierle, R.J., Fagan, S.B. et al. Ab Initio Study of Si Doped Carbon Nanotubes: Electronic and Structural Properties. MRS Online Proceedings Library 675, 841 (2001). https://doi.org/10.1557/PROC-675-W8.4.1
Published:
DOI: https://doi.org/10.1557/PROC-675-W8.4.1