Bond formation at polycarbonate | X interfaces (X = Ti, Al,
TiAl) probed by X-ray photoelectron spectroscopy and density
functional theory molecular dynamics simulations

J 2022

Bond formation at polycarbonate | X interfaces (X = Ti, Al, TiAl) probed by X-ray photoelectron spectroscopy and density functional theory molecular dynamics simulations

PATTERER, Lena, Pavel ONDRAČKA, Dimitri BOGDANOVSKI, Leonie JENDE, Stephan PRUENTE et. al.

Základní údaje

Originální název

Bond formation at polycarbonate | X interfaces (X = Ti, Al, TiAl) probed by X-ray photoelectron spectroscopy and density functional theory molecular dynamics simulations

Autoři

PATTERER, Lena, Pavel ONDRAČKA, Dimitri BOGDANOVSKI, Leonie JENDE, Stephan PRUENTE, Stanislav MRAZ, Soheil Karimi AGHDA, Bastian STELZER, Markus MOMMA a Jochen M SCHNEIDER

Vydání

Applied Surface Science, AMSTERDAM, Elsevier Science BV, 2022, 0169-4332

Další údaje

Typ výsledku

Článek v odborném periodiku

Utajení

není předmětem státního či obchodního tajemství

Impakt faktor

Impact factor: 6.700

DOI

http://dx.doi.org/10.1016/j.apsusc.2022.153363

UT WoS

000796201900001

Klíčová slova anglicky

Polycarbonate; Sputter deposition; Interfacial bonding analysis; XPS; DFT; Molecular dynamics

Štítky

RIV ne

Změněno: 12. 7. 2023 07:25, Mgr. Pavel Ondračka, Ph.D.

Anotace

V originále

To investigate the bond formation at polycarbonate (PC) | X interfaces (X = Ti, Al, TiAl) by X-ray photoelectron spectroscopy, thin metallic layers were deposited onto PC substrates by direct current magnetron sputtering. Additionally, changes in the chemical state of the polymer were studied systematically by density functional theory molecular dynamics simulations of a PC dimer interacting with the corresponding metallic surfaces. These predictions were confirmed by experiments, indicating a higher reactivity at PC | Ti interfaces: Ti reacts with all functional groups of PC, forming numerous interfacial C-Ti and (C-O)-Ti bonds, whereas Al exhibits selective reactivity as only (C-O)-Al bonds with the carbonate group are formed. However, integrated crystal orbital Hamilton population (ICOHP) calculations indicate a significantly higher interfacial bond strength for (C-O)- Al bonds compared to (C-O)-Ti and C-Ti bonds (ICOHP differences up to 3.1 eV). By multiplying the experimentally determined relative interfacial bond concentration with the theoretically determined maximum bond strength as an indicator for adhesion, the PC | Ti interface exhibits a -1.9 and -1.4 times larger value compared to the PC | Al and the PC | TiAl interface, respectively. Thus, Ti thin films are the preferential choice as adhesion layers for PC.

Citovat

PATTERER, Lena, Pavel ONDRAČKA, Dimitri BOGDANOVSKI, Leonie JENDE, Stephan PRUENTE, Stanislav MRAZ, Soheil Karimi AGHDA, Bastian STELZER, Markus MOMMA a Jochen M SCHNEIDER. Bond formation at polycarbonate | X interfaces (X = Ti, Al, TiAl) probed by X-ray photoelectron spectroscopy and density functional theory molecular dynamics simulations. Applied Surface Science. AMSTERDAM: Elsevier Science BV, 2022, roč. 593, 10 s. ISSN 0169-4332. Dostupné z: https://dx.doi.org/10.1016/j.apsusc.2022.153363.

@article{2297078,
   author = {Patterer, Lena and Ondračka, Pavel and Bogdanovski, Dimitri and Jende, Leonie and Pruente, Stephan and Mraz, Stanislav and Aghda, Soheil Karimi and Stelzer, Bastian and Momma, Markus and Schneider, Jochen M},
   article_location = {AMSTERDAM},
   doi = {http://dx.doi.org/10.1016/j.apsusc.2022.153363},
   keywords = {Polycarbonate; Sputter deposition; Interfacial bonding analysis; XPS; DFT; Molecular dynamics},
   issn = {0169-4332},
   journal = {Applied Surface Science},
   title = {Bond formation at polycarbonate | X interfaces (X = Ti, Al, TiAl) probed by X-ray photoelectron spectroscopy and density functional theory molecular dynamics simulations},
   volume = {593},
   year = {2022}
}

TY  - JOUR
ID  - 2297078
AU  - Patterer, Lena - Ondračka, Pavel - Bogdanovski, Dimitri - Jende, Leonie - Pruente, Stephan - Mraz, Stanislav - Aghda, Soheil Karimi - Stelzer, Bastian - Momma, Markus - Schneider, Jochen M
PY  - 2022
TI  - Bond formation at polycarbonate | X interfaces (X = Ti, Al, TiAl) probed by X-ray photoelectron spectroscopy and density functional theory molecular dynamics simulations
JF  - Applied Surface Science
VL  - 593
PB  - Elsevier Science BV
SN  - 01694332
KW  - Polycarbonate
KW  - Sputter deposition
KW  - Interfacial bonding analysis
KW  - XPS
KW  - DFT
KW  - Molecular dynamics
N2  - To investigate the bond formation at polycarbonate (PC) | X interfaces (X = Ti, Al, TiAl) by X-ray photoelectron spectroscopy, thin metallic layers were deposited onto PC substrates by direct current magnetron sputtering. Additionally, changes in the chemical state of the polymer were studied systematically by density functional theory molecular dynamics simulations of a PC dimer interacting with the corresponding metallic surfaces. These predictions were confirmed by experiments, indicating a higher reactivity at PC | Ti interfaces: Ti reacts with all functional groups of PC, forming numerous interfacial C-Ti and (C-O)-Ti bonds, whereas Al exhibits selective reactivity as only (C-O)-Al bonds with the carbonate group are formed. However, integrated crystal orbital Hamilton population (ICOHP) calculations indicate a significantly higher interfacial bond strength for (C-O)- Al bonds compared to (C-O)-Ti and C-Ti bonds (ICOHP differences up to 3.1 eV). By multiplying the experimentally determined relative interfacial bond concentration with the theoretically determined maximum bond strength as an indicator for adhesion, the PC | Ti interface exhibits a -1.9 and -1.4 times larger value compared to the PC | Al and the PC | TiAl interface, respectively. Thus, Ti thin films are the preferential choice as adhesion layers for PC.
ER  -

PATTERER, Lena, Pavel ONDRAČKA, Dimitri BOGDANOVSKI, Leonie JENDE, Stephan PRUENTE, Stanislav MRAZ, Soheil Karimi AGHDA, Bastian STELZER, Markus MOMMA a Jochen M SCHNEIDER. Bond formation at polycarbonate $|$ X interfaces (X = Ti, Al, TiAl) probed by X-ray photoelectron spectroscopy and density functional theory molecular dynamics simulations. \textit{Applied Surface Science}. AMSTERDAM: Elsevier Science BV, 2022, roč.~593, 10 s. ISSN~0169-4332. Dostupné z: https://dx.doi.org/10.1016/j.apsusc.2022.153363.

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