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Theoretical N K-edg...
Theoretical N K-edge NEXAFS spectroscopy study for configuration of a dipolar molecule on graphene
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- Ma, Yong (author)
- KTH,Teoretisk kemi och biologi
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Wang, Sheng-Yu (author)
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Hu, Jing (author)
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Song, Xiu-Neng (author)
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Zhou, Yong (author)
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Wang, Chuan-Kui (author)
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(creator_code:org_t)
- ELSEVIER SCIENCE SA, 2018
- 2018
- English.
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In: Materials Chemistry and Physics. - : ELSEVIER SCIENCE SA. - 0254-0584 .- 1879-3312. ; 207, s. 309-314
- Related links:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Subject headings
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- 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.
Subject headings
- NATURVETENSKAP -- Kemi -- Teoretisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Theoretical Chemistry (hsv//eng)
Keyword
- chromophore-functionalized molecule
- Graphene surface
- Near-edge X-ray absorption fine structure spectra
Publication and Content Type
- ref (subject category)
- art (subject category)
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