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, 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.

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

Anotace

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.