Temperature Dependence in the NEXAFS Spectra of n-Alkane
Date
11/16/2018
Authors
Urquhart, Stephen
Perera, Sahan
Sadegh, Shokatian
Wang, Jian
Journal Title
Journal ISSN
Volume Title
Publisher
American Chemical Society
ORCID
Type
Article
Degree Level
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
Description
Keywords
NEXAFS, n-octacosane, temperature dependence, nuclear motion effects
Citation
Sahan D. Perera, Sadegh Shokatian, Jian Wang, and Stephen G. Urquhart, 2018. Temperature Dependence in the NEXAFS Spectra of n-Alkane,
Degree
Department
Program
Advisor
Committee
Citation
Sahan D. Perera, Sadegh Shokatian, Jian Wang, and Stephen G. Urquhart, 2018. Temperature Dependence in the NEXAFS Spectra of n-Alkane,
Part Of
item.page.relation.ispartofseries
DOI
10.1021/acs.jpca.8b10713