Stacking stability and sliding mechanism in weakly bonded 2D transition metal carbides by van der Waals force

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989100%3A27740%2F17%3A10237789" target="_blank" >RIV/61989100:27740/17:10237789 - isvavai.cz</a>

Výsledek na webu

<a href="http://pubs.rsc.org/en/Content/ArticleLanding/2017/RA/C7RA11139H#!divAbstract" target="_blank" >http://pubs.rsc.org/en/Content/ArticleLanding/2017/RA/C7RA11139H#!divAbstract</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1039/c7ra11139h" target="_blank" >10.1039/c7ra11139h</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Stacking stability and sliding mechanism in weakly bonded 2D transition metal carbides by van der Waals force

Popis výsledku v původním jazyce

The stability of the stacked two-dimensional (2D) transition metal carbides and their interlayered friction in different configurations are comparatively studied by means of density functional theory (DFT). At equilibrium, a larger interlayer distance corresponds to a smaller binding energy, suggesting an easier sliding between them. The oxygen-functionalized M2CO2 possesses much lower sliding resistance than the bare ones due to the strong metallic interactions between the stacked M2C layers. Compared to the parallel stacking order of M2CO2-I, the mirror stacked M2CO2-II possesses better lubricant properties. At strained states, normal compression substantially enhances the sliding barrier owing to more charges transferring from the M to O atom. Furthermore, the in-plane biaxial strain may effectively hinder the interlayer sliding, while the uniaxial strain fundamentally modifies the preferred sliding pathway due to anisotropic expansion of surface electronic state. These results highlight that the functionalized MXenes with strain-controllable frictional properties are promising lubricating materials because of their low sliding energy barrier and excellent mechanical properties.

Název v anglickém jazyce

Stacking stability and sliding mechanism in weakly bonded 2D transition metal carbides by van der Waals force

Popis výsledku anglicky

The stability of the stacked two-dimensional (2D) transition metal carbides and their interlayered friction in different configurations are comparatively studied by means of density functional theory (DFT). At equilibrium, a larger interlayer distance corresponds to a smaller binding energy, suggesting an easier sliding between them. The oxygen-functionalized M2CO2 possesses much lower sliding resistance than the bare ones due to the strong metallic interactions between the stacked M2C layers. Compared to the parallel stacking order of M2CO2-I, the mirror stacked M2CO2-II possesses better lubricant properties. At strained states, normal compression substantially enhances the sliding barrier owing to more charges transferring from the M to O atom. Furthermore, the in-plane biaxial strain may effectively hinder the interlayer sliding, while the uniaxial strain fundamentally modifies the preferred sliding pathway due to anisotropic expansion of surface electronic state. These results highlight that the functionalized MXenes with strain-controllable frictional properties are promising lubricating materials because of their low sliding energy barrier and excellent mechanical properties.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10302 - Condensed matter physics (including formerly solid state physics, supercond.)

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

2017

Kód důvěrnosti údajů

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

Název periodika

RSC Advances

ISSN

2046-2069

e-ISSN

—

Svazek periodika

7

Číslo periodika v rámci svazku

88

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

7

Strana od-do

55912-55919

Kód UT WoS článku

000418372100046

EID výsledku v databázi Scopus

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