Please use this identifier to cite or link to this item: http://hdl.handle.net/10995/112232
Title: Unveiling the Atomic and Electronic Structure of Stacked-Cup Carbon Nanofibers
Authors: Boukhvalov, D. W.
Zhidkov, I. S.
Kiryakov, A.
Menéndez, J. L.
Fernández-García, L.
Kukharenko, A. I.
Cholakh, S. O.
Zatsepin, A. F.
Kurmaev, E. Z.
Issue Date: 2021
Publisher: Springer
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).
Keywords: CARBON NANOFIBERS
DFT
NANOCARBONS
PHOTOLUMINESCENCE
QUANTUM DOTS
XPS
CALCULATIONS
CARBON NANOFIBERS
DENSITY FUNCTIONAL THEORY
ELECTRONIC STRUCTURE
OPTICAL DATA PROCESSING
SEMICONDUCTOR QUANTUM DOTS
VALENCE BANDS
X RAY PHOTOELECTRON SPECTROSCOPY
BI-LAYER
CARBON NANOFIBRES
CORE-LEVEL SPECTRA
DENSITY-FUNCTIONAL-THEORY
ELECTRONIC.STRUCTURE
FIRST-PRINCIPLES MODELING
NANOCARBONS
OPTICAL SPECTROSCOPY
VALENCE BAND SPECTRA
X RAY PHOTOEMISSION SPECTROSCOPY
NANOCRYSTALS
URI: http://hdl.handle.net/10995/112232
Access: info:eu-repo/semantics/openAccess
SCOPUS ID: 85116789840
PURE ID: 23890731
ISSN: 1931-7573
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

Files in This Item:
File Description SizeFormat 
2-s2.0-85116789840.pdf1,86 MBAdobe PDFView/Open


Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.