Defect and Carrier Dynamics in Nanotubes under Electronic Excitations: Time-Dependent Density Functional Approaches

  • Yoshiyuki Miyamoto
Conference paper

Abstract

One of challenging application of carbon nanotubes is nano-scaled electronic device, in which precise control of defects and carriers is required in analogy of silicon-based technology. In this work, we show that optical excitations can be promising tools to analyze and control defects in nanotubes being alternative to conventional heattreatments. We performed ab initio calculations, which solve the time-dependent Schrödinger equations for electrons on real-time axis as well as classical Newton’s equations of motions for ions. This method is also useful to investigate carrier dynamics under finite temperatures. These works were done under collaboration with Prof. Angel Rubio, Prof. David Tomanek, Dr. Savas Berber, and Miss Mina Yoon.

Keywords

Carbon Nanotubes Molecular Dynamic Simulation Electronic Excitation Electronic Ground State Optical Excitation 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

Preview

Unable to display preview. Download preview PDF.

Unable to display preview. Download preview PDF.

References

  1. [1]
    S. Iijima, “Helcal microtubles of graphitic carbon”, Nature (London), Vol. 354, pp56–58 1991.CrossRefGoogle Scholar
  2. [2]
    N. Hamada, S. Sawada, and A. Oshiyama, “New One-Dimensional Conductors: Graphitic Microtubules”, Physical Review Letters, Vol. 68, ppl579–1581, 1992.Google Scholar
  3. [3]
    R. Saito, M. Fujita, G. Dresselhaus, and M. S. Dresselhaus, “Electronic Structure of Graphene Tubules base on C60”, Physical Review B, Vol. 46, pp 1804–1811, 1992.CrossRefGoogle Scholar
  4. [4]
    C.T. White, D. H. Robertson, and J. W. Mintmire, “Helical and rotational symmetries of graphitic tubules”, Physical Review B, Vol. 47, ppR5485–R5488 1993.CrossRefGoogle Scholar
  5. [5]
    K. Tanaka, K. Okahara, M. Okada, and T. Yamabe, “Electronic property of bucky-tube model”, Chemical Physics Letters, Vol. 191, pp469–472 1992.CrossRefGoogle Scholar
  6. [6]
    See, for example, S. J. Wind, J. Appenzeller, and Ph. Avouris, “Lateral Scaling in Carbon-Nanotube Field-Effect Transistors”, Physical Review Letters, Vol. 91, pp58301–1–58301–4, 2003.CrossRefGoogle Scholar
  7. [7]
    S. Heinze, J. Tersoff, R. Martel, V. Derycke, J. Appenzeller, and Ph. Avouris, “Carbon Nanotubes as Schottky Barrier Transistors”, Physical Review Letters, Vol. 89, ppl06801–1–106801–4, 2002.CrossRefGoogle Scholar
  8. [8]
    M. Igami, T. Nakanishi, T. Ando, “Conductance of Carbon Nanotubes with a Vacancy”, J. Phys. Soc. Japan, Vol. 68, pp716–719, 1998.Google Scholar
  9. [9]
    H. J. Choi, J. Ihm, S. G. Louie, and M. L. Cohen, “Defects, Quasibound States, and Quantum Conductance in Metallic Carbon Nanotubes”, Physical Review Letters, Vol. 84, pp2917–2920, 2000.CrossRefGoogle Scholar
  10. [10]
    R. Car and M. Parrinello, “Unified Approach for Molecular Dynamics and Density Functional Theory”, Physical Review Letters, Vo. 55, pp2471–2474, 1985.CrossRefGoogle Scholar
  11. [11]
    O. Sugino and Y. Miyamoto, “Density functional approach to electron dynamics: Stable simulation under a self-consistent field”, Physical Review B, Vol. 59, pp2579–2586, 1999; ibid, “Errata”, Vol. 66, pp89901-l(E)-89901-1(E), 2002.CrossRefGoogle Scholar
  12. [12]
    E. Runge, and E. K. U. Gross, “Density Functional Theory for Time-Dependent Systems”, Physical Review Letters, Vol. 52, pp997–1000, 1984.CrossRefGoogle Scholar
  13. [13]
    N. Troulleir, and J. L. Martins, “Efficient pseudopotentials for plane-wave calculations”, Physical Review B, Vol. 43, pp1993–2006, 1991.CrossRefGoogle Scholar
  14. [14]
    M. Suzuki, “General Nosymmetric Higher-Order Decomposition of Exponential Operators and Symplectic Integrators”. Journal of Physical Society of Japan, Vol. 61, ppL3015–3019, 1992; M. Suzuki and T. Yamauchi, “Convergence of unitarity and complex decompositions of exponential operators”, Journal of Mathematical Physics, Vol. 34, pp4892-4897, 1993.CrossRefGoogle Scholar
  15. [15]
    L. Kleinmann and D. M. Bylander, “Efficacious Form for Model Pseudopotentials”, Physical Review Letters, Vol. 48, 1425–1428, 1982.CrossRefGoogle Scholar
  16. [16]
    A.J. Stone and D.J. Wales, “Theoretical studies of icosahedral C60 and some related species”. Chemical Physics Letters 128, pp501–503, 1986.CrossRefGoogle Scholar
  17. [17]
    S. Iijima, T. Ichihashi, and Y. Ando, “Pentagons, heptagons and curvature in graphite microtubule growth”, Nature (London), Vol.356, pp776–777, 1992.CrossRefGoogle Scholar
  18. [18]
    A. Rubio, “Spectroscopic properties and STM images of carbon nanotubes”, Applied Physics A: Matererial Science and Process, Vol. 68, pp275–282, 1999.CrossRefGoogle Scholar
  19. [19]
    D. Orlikowski, M.B. Nardelli, J. Bemholc, and C. Roland, “Theoretical STM images and transport properties of native defects in carbon nanotubes”, Physical Review B, Vol.61, ppl4194–14203, 2000.CrossRefGoogle Scholar
  20. [20]
    M. S. Mazzoni, et al., “Energetics of the oxidation and opening of a carbon nanotube”, Physical Review B, Vol. 60, ppR2208–22211, 1999.CrossRefGoogle Scholar
  21. [21]
    A. Kuznetsova, “Oxygen-Containing Functional Groups on Single-Wall Carbon Nanotubes: NEXAFS and Vibrational Spectroscopic Studies”, Journal of American Chemical Society, Vol. 123, pp10699–10704, 2001.CrossRefGoogle Scholar
  22. [22]
    Z. M. Li, et al., “Polarized Absorption Spectra of Single-Walled 4 Å Carbon Nanotubes Aligned in Channels of an A1PO4-5 Single Crystal”, Physical Letters, Vol. 87, ppl27401–l–127401–4, 2001.CrossRefGoogle Scholar

Copyright information

© Springer-Verlag Wien 2004

Authors and Affiliations

  • Yoshiyuki Miyamoto
    • 1
  1. 1.Fundamental and Environmental Research LaboratoriesNEC CorporationTsukubaJapan

Personalised recommendations