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Oxidation states of...
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Zhang, WenhuaKTH,Teoretisk kemi
(författare)
Oxidation states of graphene : Insights from computational spectroscopy
- Artikel/kapitelEngelska2009
Förlag, utgivningsår, omfång ...
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AIP Publishing,2009
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printrdacarrier
Nummerbeteckningar
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LIBRIS-ID:oai:DiVA.org:kth-19091
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https://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-19091URI
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https://doi.org/10.1063/1.3276339DOI
Kompletterande språkuppgifter
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Språk:engelska
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Sammanfattning på:engelska
Ingår i deldatabas
Klassifikation
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Ämneskategori:ref swepub-contenttype
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Ämneskategori:art swepub-publicationtype
Anmärkningar
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QC 20100525
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When it is oxidized, graphite can be easily exfoliated forming graphene oxide (GO). GO is a critical intermediate for massive production of graphene, and it is also an important material with various application potentials. With many different oxidation species randomly distributed on the basal plane, GO has a complicated nonstoichiometric atomic structure that is still not well understood in spite of intensive studies involving many experimental techniques. Controversies often exist in experimental data interpretation. We report here a first principles study on binding energy of carbon 1s orbital in GO. The calculated results can be well used to interpret experimental x-ray photoelectron spectroscopy (XPS) data and provide a unified spectral assignment. Based on the first principles understanding of XPS, a GO structure model containing new oxidation species epoxy pair and epoxy-hydroxy pair is proposed. Our results demonstrate that first principles computational spectroscopy provides a powerful means to investigate GO structure.
Ämnesord och genrebeteckningar
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ab initio calculations
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binding energy
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density functional theory
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graphene
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oxidation
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X-ray photoelectron spectra
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graphite oxide
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functionalized graphene
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mechanical-properties
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epitaxial graphene
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approximation
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films
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molecules
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behavior
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sheets
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energy
Biuppslag (personer, institutioner, konferenser, titlar ...)
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Carravetta, Vincenzo
(författare)
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Li, ZhenyuKTH,Teoretisk kemi(Swepub:kth)-
(författare)
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Luo, YiKTH,Teoretisk kemi(Swepub:kth)u126eitw
(författare)
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Yang, Jinlong
(författare)
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KTHTeoretisk kemi
(creator_code:org_t)
Sammanhörande titlar
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Ingår i:Journal of Chemical Physics: AIP Publishing131:240021-96061089-7690
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