Nitrogen-doped carbon nanotubes under electron irradiation simulated with a tight-binding model
- Laboratory of Physics, Helsinki University of Technology, P. O. Box 1100, 02015 (Finland)
- Department of Theoretical Chemistry, Lund University Chemical Centre, P. O. Box 124, S-221 00, Lund (Sweden)
Experiments show that nitrogen-doped carbon nanotubes subjected to the electron beam in a transmission electron microscope can easily lose dopant atoms and that overall they are less stable under electron irradiation than the pristine tubes. To understand the lower stability of nitrogen-doped nanotubes we use a density-functional-theory-based tight-binding model and simulate impacts of energetic electrons onto the nanotubes. We show that the dopant atom displacement energy and thus the electron threshold energy is lower for nanotubes with smaller diameter and that, independent of the nanotube diameter, the dopant nitrogen atoms can be displaced more easily than the host carbon atoms. Our results set a limit on the threshold electron energy for damage production in N-doped tubes and indicate that spatially localized electron irradiation of doped nanotubes can be used for local atomic and band structure engineering.
- OSTI ID:
- 20853548
- Journal Information:
- Physical Review. B, Condensed Matter and Materials Physics, Vol. 74, Issue 7; Other Information: DOI: 10.1103/PhysRevB.74.073409; (c) 2006 The American Physical Society; Country of input: International Atomic Energy Agency (IAEA); ISSN 1098-0121
- Country of Publication:
- United States
- Language:
- English
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