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      Temperature Dependence in the NEXAFS Spectra of n-Alkane

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      a181115-alkane-cryo-JCP.pdf (317.8Kb)
      Date
      2018-11-16
      Author
      Urquhart, Stephen
      Perera, Sahan
      Sadegh, Shokatian
      Wang, Jian
      Publisher
      American Chemical Society
      Type
      Article
      Peer Reviewed Status
      Peer Reviewed
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      Abstract
      The near edge X-ray absorption fine structure (NEXAFS) spectra of orthorhombic single crystals of n-octacosane (n-C28H58), recorded at room temperature (298 K) and at cryogenic temperatures (93 K), show distinct differences. The characteristic carbon 1s → σ*C–H band in the NEXAFS spectrum of n-C28H58 is broader and has a lower-energy onset in its room temperature spectrum than in its NEXAFS spectrum recorded at cryogenic temperatures. Density functional theory simulations show that nuclear motion and molecular disorder contribute to the observed spectral broadness and are the origin of the low-energy onset of the C–H band in the room temperature spectrum
      Citation
      Sahan D. Perera, Sadegh Shokatian, Jian Wang, and Stephen G. Urquhart, 2018. Temperature Dependence in the NEXAFS Spectra of n-Alkane,
      URI
      http://hdl.handle.net/10388/12480
      DOI
      10.1021/acs.jpca.8b10713
      Subject
      NEXAFS
      n-octacosane
      temperature dependence
      nuclear motion effects
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