Temperature Dependence in the NEXAFS Spectra of n-Alkane

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Date
2018-11-16Author
Urquhart, Stephen
Perera, Sahan
Sadegh, Shokatian
Wang, Jian
Publisher
American Chemical SocietyType
ArticlePeer Reviewed Status
Peer ReviewedMetadata
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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,Subject
NEXAFS
n-octacosane
temperature dependence
nuclear motion effects