Endohedral metallofullerenes, M@C₆₀ (M = Ca, Na, Sr): Selective adsorption and sensing of open-shell NOx gases

Tawfik, SA, Cui, XY, Ringer, SP and Stampfl, C 2016, Endohedral metallofullerenes, M@C₆₀ (M = Ca, Na, Sr): Selective adsorption and sensing of open-shell NOx gases, Physical Chemistry Chemical Physics, vol. 18, no. 31, pp. 21315-21321, doi: 10.1039/c6cp02249a.

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Title Endohedral metallofullerenes, M@C₆₀ (M = Ca, Na, Sr): Selective adsorption and sensing of open-shell NOx gases
Author(s) Tawfik, SA
Cui, XY
Ringer, SP
Stampfl, C
Journal name Physical Chemistry Chemical Physics
Volume number 18
Issue number 31
Start page 21315
End page 21321
Total pages 7
Publisher Royal Society of Chemistry
Place of publication London, Eng.
Publication date 2016
ISSN 1463-9076
1463-9084
Keyword(s) CARBON
Chemistry
Chemistry, Physical
FULLERENE
NANOTUBES
Physical Sciences
Physics
Physics, Atomic, Molecular & Chemical
Science & Technology
Summary

Based on density-functional theory and non-equilibrium Green's function calculations, we demonstrate that endohedral metallofullerenes (EMFs) are reactive to open-shell gases, and therefore have the potential application as selective open-shell gas sensors.

Language eng
DOI 10.1039/c6cp02249a
Field of Research 02 Physical Sciences
03 Chemical Sciences
09 Engineering
HERDC Research category C1.1 Refereed article in a scholarly journal
Persistent URL http://hdl.handle.net/10536/DRO/DU:30152069

Document type: Journal Article
Collections: Institute for Frontier Materials
GTP Research
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