Decoding structural characteristics of fluorinated graphene via Computer-Aided spectroscopic analysis
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989592%3A15640%2F25%3A73631493" target="_blank" >RIV/61989592:15640/25:73631493 - isvavai.cz</a>
Alternative codes found
RIV/61989100:27740/25:10258430 RIV/61989100:27640/25:10258430
Result on the web
<a href="https://www.sciencedirect.com/science/article/pii/S0008622325005834?via%3Dihub" target="_blank" >https://www.sciencedirect.com/science/article/pii/S0008622325005834?via%3Dihub</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.carbon.2025.120567" target="_blank" >10.1016/j.carbon.2025.120567</a>
Alternative languages
Result language
angličtina
Original language name
Decoding structural characteristics of fluorinated graphene via Computer-Aided spectroscopic analysis
Original language description
Fluorographene, a monolayer form of carbon monofluoride, is a fluorinated graphene derivative with intriguing properties and serves as a crucial precursor for synthesizing various graphene-based materials. Understanding its structural and chemical characteristics is essential for harnessing its potential, yet many aspects of its structure remain far from fully understood. Common spectroscopic methods such as infrared spectroscopy (IR) and X-ray photoelectron spectroscopy (XPS) face challenges in precisely assigning measured binding energies and IR signals to specific atomic configurations. To address these ambiguities, we combined ab initio density functional theory calculations with experimental approaches to model spectroscopic signatures of various conformations and structural defects in fluorographene. Additionally, we investigated the structures of partially fluorinated graphene derivatives, C2F and C4F. Our theoretical insights guided the structural interpretation of an in-depth characterization of two typical commercially available graphite fluoride samples using multiple techniques, including Fourier-transformed IR, XPS with Ar+ ion beam etching, electron paramagnetic resonance, and nuclear magnetic resonance. Our findings highlight the valuable role of low-frequency IR spectroscopy and establish a foundation for identifying key structural features through a combination of theoretical calculations and spectroscopic experiments, applicable not only to fluorographene and fluorinated graphite but also in exploring structural characteristics of other two-dimensional and layered materials.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
21001 - Nano-materials (production and properties)
Result continuities
Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Others
Publication year
2025
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
CARBON
ISSN
0008-6223
e-ISSN
1873-3891
Volume of the periodical
243
Issue of the periodical within the volume
August
Country of publishing house
US - UNITED STATES
Number of pages
12
Pages from-to
nestránkováno
UT code for WoS article
001525453300001
EID of the result in the Scopus database
2-s2.0-105009067314