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Aberration corrected imaging of a carbon nanotube encapsulated Lindqvist Ion and correlation with Density Functional Theory
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Sloan, Jeremy, Bichoutskaia, E., Liu, Z., Kuganathan, N., Faulques, E., Suenaga, K. and Shannon, I. J. (2012) Aberration corrected imaging of a carbon nanotube encapsulated Lindqvist Ion and correlation with Density Functional Theory. Journal of Physics : Conference Series, Volume 371 . Article number 012018. doi:10.1088/1742-6596/371/1/012018 ISSN 1742-6596.
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Official URL: http://dx.doi.org/10.1088/1742-6596/371/1/012018
Abstract
80 kV aberration-corrected transmission electron microscopy (AC-TEM) of discrete [W6O19]2− polyoxometalate ions mounted within double walled carbon nanotubes (DWNTs) allow high precision structural studies to be performed. W atom column separations within the octahedral W6 tungsten template can be visualized with sufficient clarity that correlation with full-scale density functional theory (DFT) can be achieved. Calculations performed on the gas phase and DWNT-mounted [W6O19]2− anions show good agreement, in the latter case, with measured separations between pairs of W2 atom columns imaged within equatorial WO6 octahedra and single W atoms within axial WO6 octahedra. Structural data from the tilted chiral encapsulating DWNT was also determined simultaneously with the anion structural measurements, allowing the nanotube conformation to be addressed in the DFT calculations.
Item Type: | Journal Article | ||||
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Divisions: | Faculty of Science, Engineering and Medicine > Science > Physics | ||||
Journal or Publication Title: | Journal of Physics : Conference Series | ||||
Publisher: | Institute of Physics Publishing Ltd. | ||||
ISSN: | 1742-6596 | ||||
Official Date: | 2012 | ||||
Dates: |
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Volume: | Volume 371 | ||||
Page Range: | Article number 012018 | ||||
DOI: | 10.1088/1742-6596/371/1/012018 | ||||
Status: | Peer Reviewed | ||||
Publication Status: | Published | ||||
Access rights to Published version: | Restricted or Subscription Access |
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