MXene's Surface Functionalization Patterns and Their Impacts on Magnetism
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61988987%3A17310%2F24%3AA2502N5Q" target="_blank" >RIV/61988987:17310/24:A2502N5Q - isvavai.cz</a>
Result on the web
<a href="https://pubs.rsc.org/en/content/articlelanding/2024/cp/d4cp01319k" target="_blank" >https://pubs.rsc.org/en/content/articlelanding/2024/cp/d4cp01319k</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1039/d4cp01319k" target="_blank" >10.1039/d4cp01319k</a>
Alternative languages
Result language
angličtina
Original language name
MXene's Surface Functionalization Patterns and Their Impacts on Magnetism
Original language description
Two-dimensional transition metal carbides and nitrides (MXenes) are a promising group of materials with a broad palette of applications. Surface terminations are a result of MXene preparation, and post-processing can also lead to partial coverage. Despite applicability and fundamental properties being driven by termination patterns, it is not fully clear how they behave on MXene surfaces with various degrees of surface coverage. Here, as the first step, we used density functional theory to predict possible patterns in prototypic Ti2C MXene, demonstrating the different behavior of the two most frequent terminal atoms, oxygen, and fluorine. Oxygen (with formal charge -2e) prefers a zigzag line both-side adsorption pattern on bare Ti2C, attracting the next adsorbent at a minimal distance. Oxygen defects in fully O-terminated MXene tend to form similar zigzag line vacancy patterns. On the other hand, fluorine (with a formal charge of -1e) prefers one-side flake (island) adsorption on bare Ti2C and a similar desorption style from fully fluorinated Ti2C. The magnetic behavior of the MXene is subsequently driven by the patterns, either compensating locally and holding the global magnetic state of the MXene until some limit (oxygen case) or gradually increasing the total magnetism through summation of local effects (fluorine case). The systematic combinatoric study of Ti2CTx with various coverages (0 <= x <= 2) of distinct terminal atoms T = O or F brings encouraging possibilities of tunable behavior of MXenes and provides useful guidance for its modeling towards electronic nanodevices. The magnetic properties of Ti2C MXenes can be tuned by varying the coverage and patterns of oxygen and fluorine terminations, with potential applications in electronic nanodevices.
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
10302 - Condensed matter physics (including formerly solid state physics, supercond.)
Result continuities
Project
<a href="/en/project/GA21-28709S" target="_blank" >GA21-28709S: MXenes – Materials for Future-Generation Technology Applications</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Others
Publication year
2024
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
PHYS CHEM CHEM PHYS
ISSN
1463-9076
e-ISSN
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Volume of the periodical
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Issue of the periodical within the volume
2024
Country of publishing house
GB - UNITED KINGDOM
Number of pages
10
Pages from-to
18500-18509
UT code for WoS article
001253406900001
EID of the result in the Scopus database
2-s2.0-85197708578