Abstract
The one-dimensional hybrid structures of C36 encapsulated in zigzag single-wall carbon nanotubes (C36@(n,0)) have been investigated using ab initio self-consistent-field crystal orbital method based on the density functional theory. The research focuses on the change of geometric and band structures for the nanotubes upon C36 encapsulation. The obtained results show that the introduction of C36 can modify the electronic properties of CNT. The diameter of carbon nanotube plays an important role in the geometric and electronic properties of the peapod structures.
This is a preview of subscription content, log in via an institution to check access.
Similar content being viewed by others
References
Monthioux, M., Filling single-wall carbon nanotubes, Carbon, 2002, 40(10): 1809–1823.
Smith, B. W., Monthioux, M., Luzzi, D. E., Encapsulated C60 in carbon nanotubes, Nature, 1998, 396(4): 323–324.
Sloan, J., Dunin-Borkowski, R. E., Hutchison, J. L. et al., The size distribution, imaging and obstructing properties of C60 and higher fullerenes formed within arc-grown single-walled carbon nanotubes, Chem. Phys. Lett., 2000, 316(3-4): 191–198.
Hornbaker, D. J., Kahng, S. J., Misra, S. et al., Mapping the one-dimensional electronic states of nanotube peapod structures, Science, 2002, 295: 828–831.
Lu, J., Nagase, S., Zhang, L. et al., Strong size-dependent electronic properties in C60-encapsulated zigzag nanotubes and lower size limit of carbon nanopeapods, Phys. Rev. B, 2003, 68: 121402.
Otani, M., Okada, S., Oshiyama, A., Energetics and electronic structures of one-dimensional fullerene chains encapsulated in zig-zag nanotubes, Phys. Rev. B, 2003, 68: 125424.
Miyake, T., Saito, S., Electronic structure of C60-encapsulating semiconducting carbon nanotube, Solid State Commun., 2003, 125(3-4): 201–204.
Yang, B., Wang, Y., Huang, Y., Structures and electronic properties and C36 encapsulated in single-wall carbon nanotubes, Chin. J. Chem., 2005, 23(4): 370–376.
Becke, A. D., Density-functional exchange-energy approximation with correct asymptotic behavior, Phys. Rev. A, 1988, 38(6): 3098–3100.
Lee, C., Yang, W., Parr, R. G., Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density, Phys. Rev. B, 1988, 37: 785–789.
Frisch, M. J., Trucks, G. W., Schlegel, H. B. et al., Gaussian 98, Pittsburgh PA: Gaussian Inc, 1998.
Vosko, S. H., Wilk, L., Nusair, M., Accurate spin-dependent electron liquid correlation energies for local spin density calculations: A critical analysis, Can. J. Phys., 1980, 58(12): 1200.
Saunders, V. R., Dovesi, R., Roetti, C. et al., CRYSTAL98 User’s Manual, University of Torino, Italy, 1998.
Rochefort, A., Electronic and transport properties of carbon nanotube peapods, Phys. Rev. B, 2003, 67: 115401.
Okada, S., Saito, S., Oshiyama, A., Energetics and electronic structures of encapsulated C60 in a carbon nanotube, Phys. Rev. Lett., 2001, 86(17): 3835–3838.
Author information
Authors and Affiliations
About this article
Cite this article
Yang, B., Wang, Y. & Huang, Y. Theoretical studies of C36 encapsulated in zigzag single-wall carbon nanotubes. CHINESE SCI BULL 51, 25–30 (2006). https://doi.org/10.1007/s11434-005-0613-z
Received:
Accepted:
Issue Date:
DOI: https://doi.org/10.1007/s11434-005-0613-z