Abstract
By using density-functional-theory based DMol3 code, the structure optimizations are performed on a short charged single-walled carbon nanotube. Results show that the total energy of the nanotube exhibits a parabolic variation with respect to the amount of extra charge, and one negatively charged nanotube has the lowest total energy; thus the carbon nanotube has a positive electron affinity. When the charge is small, the variation of the atomic structure of the nanotube is also small, and neglecting the atomic structure variation leads to the qualitatively correct properties of the total energy and the energy of the highest occupied molecular orbital. When the extra charge is large, the end structure of the nanotube will be first affected and form into a trumpet shape. With the increasing of the extra charge, the nanotube end gradually becomes unstable, and this may lead to the ultimate destruction of the nanotube.
Similar content being viewed by others
References
Saito, R., Dresselhause, G., Dresselhause, M. S., Physical Properties of Carbon Nanotubes, London, Imperial College, 1998.
Iijima, S., Helical microtubules of graphitic carbon, Nature, 1991, 354: 56–58.
Dekker, C., Carbon nanotubes as molecular quantum wires, Phys. Today 1999, 52: 22–28.
Tans, S. J., Verscheueren, A. R. M., Dekker, C., Room-temperature transistor based on a single carbon nanotube, Nature, 1998, 393: 49–52.
Bachtold, A., Hadley, P., Nakanishi, T. et al., Logic circuits with carbon nanotube transistors, Science, 2001, 294: 1317–1320.
Fan, S., Chapline, M. G., Franklin, N. R., et al., Self-oriented regular arrays of carbon nanotubes and emission properties, Science, 1999, 283: 512–514.
Baughman, R. H., Zakhidov, A. A., de Heer, W. A., Carbon nanotubes, the route toward applications, Science, 2002, 297: 787–792.
Mintmire, J. W., Dunlap, B. I., White, C. T., Are fullerene tubules metallic? Phys. Rev. Lett., 1992, 68: 631–634.
Rochefort, A., Salahub, D. R., Avoures, P., Effects of finite length on the electronic structure of carbon nanotubes. J. Phys. Chem. B, 1999, 103: 641–646.
Lou, L., Nordlander, P., Smalley, R. E.., Fullerene nanotubes in electric fields, Phys. Rev. B, 1995, 52: 1429–1432.
Luo, J., Xue, Z. Q., Wu, J. L., et al., Density-functional-theory calculations of charged single-walled carbon nanotubes, Phys. Rev. B, 2002, 66: 115415-1–115415-5.
te Velde, G., Baerends, E. J., Numberical integration for polyatomic systems, J. Comput. Phys., 1992, 99: 84–98.
Delley, B., An all-electron numerical method for solving the local density functional for polyatomic molecules. J. Chem. Phys., 1990, 92: 508–517.
Delley, B., A scattering theoretic approach to scalar relativistic corrections on bonding, Int. J. Quant. Chem., 1998, 69: 423–433.
Hohenberg, P., Kohn, W., Inhomogeneous electron gas, Phys. Rev., 1964, 136: B864-B871.
Kohn, W., Sham, L. J., Self-consistent equations including exchange and correlation effects, Phys. Rev., 1965, 140: A1133-A1139.
Author information
Authors and Affiliations
Corresponding author
Rights and permissions
About this article
Cite this article
Luo, J., Wu, J. Effect of charge on the stability of single-walled carbon nanotubes. SCI CHINA SER G 47, 685–693 (2004). https://doi.org/10.1007/BF02687339
Received:
Issue Date:
DOI: https://doi.org/10.1007/BF02687339