Bond Formation at Polycarbonate | X Interfaces (X = Al2O3,
TiO2, TiAlO2) Studied by Theory and Experiments

J 2024

Bond Formation at Polycarbonate | X Interfaces (X = Al2O3, TiO2, TiAlO2) Studied by Theory and Experiments

PATTERER, Lena; Pavel ONDRAČKA; Dimitri BOGDANOVSKI; Stanislav MRÁZ; Peter J PÖLLMANN et al.

Základní údaje

Originální název

Bond Formation at Polycarbonate | X Interfaces (X = Al2O3, TiO2, TiAlO2) Studied by Theory and Experiments

Autoři

PATTERER, Lena; Pavel ONDRAČKA ; Dimitri BOGDANOVSKI; Stanislav MRÁZ; Peter J PÖLLMANN; Soheil Karimi AGHDA; Petr VAŠINA a Jochen M SCHNEIDER

Vydání

Advanced Materials Interfaces, Wiley, 2024, 2196-7350

Další údaje

Jazyk

angličtina

Typ výsledku

Článek v odborném periodiku

Obor

20506 Coating and films

Stát vydavatele

Spojené státy

Utajení

není předmětem státního či obchodního tajemství

Odkazy

URL

Impakt faktor

Impact factor: 4.400

Označené pro přenos do RIV

Ano

Kód RIV

RIV/00216224:14310/24:00138697

Organizační jednotka

Přírodovědecká fakulta

Klíčová slova anglicky

ab initio molecular dynamics; density functional theory; metal oxides; polycarbonate; sputter deposition; X-ray photoelectron spectroscopy

Štítky

14312030, rivok

Příznaky

Mezinárodní význam, Recenzováno

Změněno: 9. 7. 2025 13:56, Mgr. Marie Novosadová Šípková, DiS.

Anotace

V originále

Interfacial bond formation during sputter deposition of metal-oxide thin films onto polycarbonate (PC) is investigated by ab initio molecular dynamics simulations and X-ray photoelectron spectroscopy (XPS) analysis of PC|X interfaces (X = Al2O3, TiO2, TiAlO2). Generally, the predicted bond formation is consistent with the experimental data. For all three interfaces, the majority of bonds identified by XPS are (C─O)─metal bonds, whereas C─metal bonds are the minority. Compared to the PC|Al2O3 interface, the PC|TiO2 and PC|TiAlO2 interfaces exhibit a reduction in the measured interfacial bond density by 75 and ∼65%, respectively. Multiplying the predicted bond strength with the corresponding experimentally determined interfacial bond density shows that Al2O3 exhibits the strongest interface with PC, while TiO2 and TiAlO2 exhibit ∼70 and ∼60% weaker interfaces, respectively. This can be understood by considering the complex interplay between the metal-oxide composition, the bond strength, and the population of bonds formed across the interface.

Návaznosti

90239, velká výzkumná infrastruktura

Název: CEPLANT II

Citovat

PATTERER, Lena; Pavel ONDRAČKA; Dimitri BOGDANOVSKI; Stanislav MRÁZ; Peter J PÖLLMANN; Soheil Karimi AGHDA; Petr VAŠINA a Jochen M SCHNEIDER. Bond Formation at Polycarbonate | X Interfaces (X = Al2O3, TiO2, TiAlO2) Studied by Theory and Experiments. Advanced Materials Interfaces. Wiley, 2024, roč. 11, č. 30, s. 1-12. ISSN 2196-7350. Dostupné z: https://doi.org/10.1002/admi.202400340.

@article{2472523,
   author = {Patterer, Lena and Ondračka, Pavel and Bogdanovski, Dimitri and Mráz, Stanislav and Pöllmann, Peter J and Aghda, Soheil Karimi and Vašina, Petr and Schneider, Jochen M},
   article_number = {30},
   doi = {https://doi.org/10.1002/admi.202400340},
   keywords = {ab initio molecular dynamics; density functional theory; metal oxides; polycarbonate; sputter deposition; X-ray photoelectron spectroscopy},
   language = {eng},
   issn = {2196-7350},
   journal = {Advanced Materials Interfaces},
   title = {Bond Formation at Polycarbonate | X Interfaces (X = Al2O3, TiO2, TiAlO2) Studied by Theory and Experiments},
   url = {https://advanced.onlinelibrary.wiley.com/doi/full/10.1002/admi.202400340},
   volume = {11},
   year = {2024}
}

TY  - JOUR
ID  - 2472523
AU  - Patterer, Lena - Ondračka, Pavel - Bogdanovski, Dimitri - Mráz, Stanislav - Pöllmann, Peter J - Aghda, Soheil Karimi - Vašina, Petr - Schneider, Jochen M
PY  - 2024
TI  - Bond Formation at Polycarbonate | X Interfaces (X = Al2O3, TiO2, TiAlO2) Studied by Theory and Experiments
JF  - Advanced Materials Interfaces
VL  - 11
IS  - 30
SP  - 1-12
EP  - 1-12
PB  - Wiley
SN  - 21967350
KW  - ab initio molecular dynamics
KW  - density functional theory
KW  - metal oxides
KW  - polycarbonate
KW  - sputter deposition
KW  - X-ray photoelectron spectroscopy
UR  - https://advanced.onlinelibrary.wiley.com/doi/full/10.1002/admi.202400340
N2  - Interfacial bond formation during sputter deposition of metal-oxide thin films onto polycarbonate (PC) is investigated by ab initio molecular dynamics simulations and X-ray photoelectron spectroscopy (XPS) analysis of PC|X interfaces (X = Al2O3, TiO2, TiAlO2). Generally, the predicted bond formation is consistent with the experimental data. For all three interfaces, the majority of bonds identified by XPS are (C─O)─metal bonds, whereas C─metal bonds are the minority. Compared to the PC|Al2O3 interface, the PC|TiO2 and PC|TiAlO2 interfaces exhibit a reduction in the measured interfacial bond density by 75 and ∼65%, respectively. Multiplying the predicted bond strength with the corresponding experimentally determined interfacial bond density shows that Al2O3 exhibits the strongest interface with PC, while TiO2 and TiAlO2 exhibit ∼70 and ∼60% weaker interfaces, respectively. This can be understood by considering the complex interplay between the metal-oxide composition, the bond strength, and the population of bonds formed across the interface.
ER  -

PATTERER, Lena; Pavel ONDRAČKA; Dimitri BOGDANOVSKI; Stanislav MRÁZ; Peter J PÖLLMANN; Soheil Karimi AGHDA; Petr VAŠINA a Jochen M SCHNEIDER. Bond Formation at Polycarbonate $|$ X Interfaces (X = Al2O3, TiO2, TiAlO2) Studied by Theory and Experiments. \textit{Advanced Materials Interfaces}. Wiley, 2024, roč.~11, č.~30, s.~1-12. ISSN~2196-7350. Dostupné z: https://doi.org/10.1002/admi.202400340.

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