Journal
CHEMICAL PHYSICS
Volume 323, Issue 2-3, Pages 511-518Publisher
ELSEVIER
DOI: 10.1016/j.chemphys.2005.10.019
Keywords
carbon nanotubes; sensors; DFT; NO2
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On the basis of calculations, the physisorption of NO2, N2O4, and NO3 are estimated to be 5 +/- 2, 12 +/- 3, and 9 +/- 3 kcal/mol, respectively. The chemisorption energy of two NO2 molecules on (9,0) and (10,0) tubes is computed to be 16 and 8 kcal/mol, respectively, while the chemisorption of two NO3 molecules is much more exothermic. The implication of these binding energies on the sensor mechanism of carbon nanotubes is discussed. (c) 2005 Elsevier B.V. All rights reserved.
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