Decoding structural characteristics of fluorinated graphene via Computer-Aided spectroscopic analysis

Kód výsledku v 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>

Nalezeny alternativní kódy

RIV/61989100:27740/25:10258430 RIV/61989100:27640/25:10258430

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

Decoding structural characteristics of fluorinated graphene via Computer-Aided spectroscopic analysis

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

Decoding structural characteristics of fluorinated graphene via Computer-Aided spectroscopic analysis

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

21001 - Nano-materials (production and properties)

Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2025

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

CARBON

ISSN

0008-6223

e-ISSN

1873-3891

Svazek periodika

243

Číslo periodika v rámci svazku

August

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

12

Strana od-do

nestránkováno

Kód UT WoS článku

001525453300001

EID výsledku v databázi Scopus

2-s2.0-105009067314