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Temperature Dependence in the NEXAFS Spectra of n-Alkane

dc.contributor.authorUrquhart, Stephen
dc.contributor.authorPerera, Sahan
dc.contributor.authorSadegh, Shokatian
dc.contributor.authorWang, Jian
dc.date.accessioned2019-12-06T02:41:04Z
dc.date.available2019-12-06T02:41:04Z
dc.date.issued11/16/2018
dc.description.abstractThe 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 spectrumen_US
dc.description.sponsorshipNSERCen_US
dc.description.versionPeer Revieweden_US
dc.identifier.citationSahan D. Perera, Sadegh Shokatian, Jian Wang, and Stephen G. Urquhart, 2018. Temperature Dependence in the NEXAFS Spectra of n-Alkane,en_US
dc.identifier.doi10.1021/acs.jpca.8b10713
dc.identifier.urihttp://hdl.handle.net/10388/12480
dc.language.isoenen_US
dc.publisherAmerican Chemical Societyen_US
dc.subjectNEXAFSen_US
dc.subjectn-octacosaneen_US
dc.subjecttemperature dependenceen_US
dc.subjectnuclear motion effectsen_US
dc.titleTemperature Dependence in the NEXAFS Spectra of n-Alkaneen_US
dc.typeArticleen_US

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