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Theoretical N K-edge NEXAFS spectroscopy study for configuration of a dipolar molecule on graphene
KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Theoretical Chemistry and Biology.
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2018 (English)In: Materials Chemistry and Physics, ISSN 0254-0584, E-ISSN 1879-3312, Vol. 207, p. 309-314Article in journal (Refereed) Published
Abstract [en]

The landscape of the chromophore-functionalized molecule on graphene surface is of much significance in terms of the application of doped graphene. By means of the N1s near-edge X-ray absorption fine structure (NEXAFS) spectroscopy in density functional theory (DFT), the landscape of a dipolar molecule pyrene-tethered Disperse Red 1 (DRIP) on graphene surface was systematically analyzed. The azo pi* and nitro pi* peaks in experimental spectra were well assigned as the resonances from 1s of N atoms in different compounds to the lowest unoccupied molecular orbital (LUMO). The intensities of the two above peaks are influenced by the incidence angles of X-ray. By comparing the theoretical spectra with the experimental spectra, the most possible geometric configurations of DR1 P molecule on Graphene surface are determined.

Place, publisher, year, edition, pages
ELSEVIER SCIENCE SA , 2018. Vol. 207, p. 309-314
Keywords [en]
chromophore-functionalized molecule, Graphene surface, Near-edge X-ray absorption fine structure spectra
National Category
Theoretical Chemistry
Identifiers
URN: urn:nbn:se:kth:diva-224011DOI: 10.1016/j.matchemphys.2017.12.044ISI: 000425561000041Scopus ID: 2-s2.0-85041475054OAI: oai:DiVA.org:kth-224011DiVA, id: diva2:1192878
Note

QC 20180323

Available from: 2018-03-23 Created: 2018-03-23 Last updated: 2018-03-23Bibliographically approved

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