Nanotube-based gas sensors - role of structural defects

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Existing theoretical literature suggests that defect-free, pristine carbon nanotubes (CNTs) interact weakly with many gas molecules like H{sub 2}O, CO, NH{sub 3}, H{sub 2}, and so on. The case of NH{sub 3} is particularly intriguing because this is in disagreement with experimentally observed changes in electrical conductance of CNTs upon exposure to these gases. In order to explain such discrepancy, we have carried out Density Functional Theory (DFT) investigations of the role of common atomistic defects in CNT (Stone-Wales, monovacancy, and interstitial) on the chemisorption of NH{sub 3}. Computed binding energies, charge transfer, dissociation barriers, and vibrational modes are compared ... continued below

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Andzelm, J; Govind, N & Maiti, A May 5, 2005.

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Existing theoretical literature suggests that defect-free, pristine carbon nanotubes (CNTs) interact weakly with many gas molecules like H{sub 2}O, CO, NH{sub 3}, H{sub 2}, and so on. The case of NH{sub 3} is particularly intriguing because this is in disagreement with experimentally observed changes in electrical conductance of CNTs upon exposure to these gases. In order to explain such discrepancy, we have carried out Density Functional Theory (DFT) investigations of the role of common atomistic defects in CNT (Stone-Wales, monovacancy, and interstitial) on the chemisorption of NH{sub 3}. Computed binding energies, charge transfer, dissociation barriers, and vibrational modes are compared with existing experimental results on electrical conductance, thermal desorption and infrared spectroscopy.

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PDF-file: 16 pages; size: 0.4 Mbytes

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  • Journal Name: Chemical Physics Letters; Journal Volume: 421

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  • Report No.: UCRL-JRNL-212147
  • Grant Number: W-7405-ENG-48
  • Office of Scientific & Technical Information Report Number: 881877
  • Archival Resource Key: ark:/67531/metadc876713

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  • May 5, 2005

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  • Sept. 21, 2016, 2:29 a.m.

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  • Nov. 29, 2016, 9:27 p.m.

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Andzelm, J; Govind, N & Maiti, A. Nanotube-based gas sensors - role of structural defects, article, May 5, 2005; Livermore, California. (digital.library.unt.edu/ark:/67531/metadc876713/: accessed December 11, 2017), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.