Endohedral metallo-fullerenes, MC60 (M = Ca, Na, Sr): selective adsorption and sensing of open-shell NOx gases

Abbas, S, Cui, X, Ringer, S and Stampfl, C 2016, 'Endohedral metallo-fullerenes, MC60 (M = Ca, Na, Sr): selective adsorption and sensing of open-shell NOx gases', Physical Chemistry Chemical Physics, vol. 18, no. 31, pp. 21315-21321.


Document type: Journal Article
Collection: Journal Articles

Title Endohedral metallo-fullerenes, MC60 (M = Ca, Na, Sr): selective adsorption and sensing of open-shell NOx gases
Author(s) Abbas, S
Cui, X
Ringer, S
Stampfl, C
Year 2016
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
Abstract 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. The adsorption of eight gas species (CO, H2O, H2S, NO2, NO, SO2, O2 and NH3) on three EMFs (M@C60, M = Ca, Na and Sr) shows that the adsorption energies of the EMFs towards NO2 and NO are significantly higher than the closed-shell species. Moreover, the high selectivity appears relatively insensitive to the inserted metal atoms. The calculated current-voltage characteristics of gold-M@C60-gold structures (M = Ca, Na) show that the adsorption of NO2 leads to significant change in conductivity, suggesting a potential application as an EMF gas resistive sensing device.
Subject Condensed Matter Modelling and Density Functional Theory
Quantum Chemistry
Radiation and Matter
Keyword(s) Carbon nanotubes
fullerenes
Graphene
C-60
DOI - identifier 10.1039/c6cp02249a
Copyright notice This journal is © the Owner Societies 2016
ISSN 1463-9084
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