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Nitrogen-doped carbon nanotubes under electron irradiation simulated with a tight-binding model

Loponen, T. ; Krasheninnikov, A. V. ; Kaukonen, Markus LU and Nieminen, R. M. (2006) In Physical Review B (Condensed Matter and Materials Physics) 74(7).
Abstract
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... (More)
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. (Less)
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author
; ; and
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Physical Review B (Condensed Matter and Materials Physics)
volume
74
issue
7
publisher
American Physical Society
external identifiers
  • wos:000240238800025
  • scopus:33747702207
ISSN
1098-0121
DOI
10.1103/PhysRevB.74.073409
language
English
LU publication?
yes
additional info
The information about affiliations in this record was updated in December 2015. The record was previously connected to the following departments: Theoretical Chemistry (S) (011001039)
id
c9161d82-5138-46fe-b374-b59ef144ad9a (old id 394677)
date added to LUP
2016-04-01 17:09:03
date last changed
2021-02-17 05:30:08
@article{c9161d82-5138-46fe-b374-b59ef144ad9a,
  abstract     = {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.},
  author       = {Loponen, T. and Krasheninnikov, A. V. and Kaukonen, Markus and Nieminen, R. M.},
  issn         = {1098-0121},
  language     = {eng},
  number       = {7},
  publisher    = {American Physical Society},
  series       = {Physical Review B (Condensed Matter and Materials Physics)},
  title        = {Nitrogen-doped carbon nanotubes under electron irradiation simulated with a tight-binding model},
  url          = {http://dx.doi.org/10.1103/PhysRevB.74.073409},
  doi          = {10.1103/PhysRevB.74.073409},
  volume       = {74},
  year         = {2006},
}