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|Title:||Unveiling the Atomic and Electronic Structure of Stacked-Cup Carbon Nanofibers|
|Authors:||Boukhvalov, D. W.|
Zhidkov, I. S.
Menéndez, J. L.
Kukharenko, A. I.
Cholakh, S. O.
Zatsepin, A. F.
Kurmaev, E. Z.
Springer Science and Business Media LLC
|Citation:||Unveiling the Atomic and Electronic Structure of Stacked-Cup Carbon Nanofibers / D. W. Boukhvalov, I. S. Zhidkov, A. Kiryakov et al. // Nanoscale Research Letters. — 2021. — Vol. 16. — Iss. 1. — 153.|
|Abstract:||We report results of comprehensive experimental exploration (X-ray photoemission, Raman and optical spectroscopy) of carbon nanofibers (CNFs) in combination with first-principles modeling. Core-level spectra demonstrate prevalence of sp2 hybridization of carbon atoms in CNF with a trace amount of carbon–oxygen bonds. The density functional theory (DFT)-based calculations demonstrated no visible difference between mono- and bilayers because σ-orbitals are related to in-plane covalent bonds. The influence of the distortions on π-peak is found to be significant only for bilayers as a result of π–π interlayer bonds formation. These results are supported by both experimental Raman and XPS valence band spectra. The combination of optical measurements with a theoretical modeling indicates the formation of optically active graphene quantum dots (GQDs) in the CNF matrix, with a radiative relaxation of the excited π* state. The calculated electronic structure of these GQDs is in quantitative agreement with the measured optical transitions and provides an explanation of the absence of visible contribution from these GQDs to the measured valence bands spectra. © 2021, The Author(s).|
DENSITY FUNCTIONAL THEORY
OPTICAL DATA PROCESSING
SEMICONDUCTOR QUANTUM DOTS
X RAY PHOTOELECTRON SPECTROSCOPY
VALENCE BAND SPECTRA
X RAY PHOTOEMISSION SPECTROSCOPY
|metadata.dc.description.sponsorship:||XPS measurements calculations are supported by Ministry of Science and Education of Russian Federation: Theme “Electron” № AAAA-A18-118020190098-5 and Project FEUZ-2020-0059. Optical measurements were additionally supported by RFBR project № 20-42-660012 and RSF project № 21-12-00392. DWB acknowledges the support from Jiangsu innovative and Entrepreneurial Talents Project.|
|RSCF project card:||21-12-00392|
|Appears in Collections:||Научные публикации, проиндексированные в SCOPUS и WoS CC|
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