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@article{2347187, author = {Patterer, Lena and Ondračka, Pavel and Bogdanovski, Dimitri and Mráz, Stanislav and Aghda, Soheil Karimi and Pöllmann, Peter J. and Chien, YuandPing and Schneider, Jochen M.}, article_number = {29}, doi = {http://dx.doi.org/10.1002/admi.202300215}, keywords = {ab initio molecular dynamics; bonding analysis; density functional theory; polycarbonate; sputter deposition; (Ti; Al) N; X-ray photoelectron spectroscopy}, language = {eng}, issn = {2196-7350}, journal = {Advanced Materials Interfaces}, title = {Correlative Theoretical and Experimental Study of the Polycarbonate | X Interfacial Bond Formation (X = AlN, TiN, (Ti,Al)N) During Magnetron Sputtering}, url = {https://doi.org/10.1002/admi.202300215}, volume = {10}, year = {2023} }
TY - JOUR ID - 2347187 AU - Patterer, Lena - Ondračka, Pavel - Bogdanovski, Dimitri - Mráz, Stanislav - Aghda, Soheil Karimi - Pöllmann, Peter J. - Chien, Yu-Ping - Schneider, Jochen M. PY - 2023 TI - Correlative Theoretical and Experimental Study of the Polycarbonate | X Interfacial Bond Formation (X = AlN, TiN, (Ti,Al)N) During Magnetron Sputtering JF - Advanced Materials Interfaces VL - 10 IS - 29 SP - 1-13 EP - 1-13 PB - Wiley SN - 21967350 KW - ab initio molecular dynamics KW - bonding analysis KW - density functional theory KW - polycarbonate KW - sputter deposition KW - (Ti KW - Al) N KW - X-ray photoelectron spectroscopy UR - https://doi.org/10.1002/admi.202300215 N2 - To understand the interfacial bond formation between polycarbonate (PC) and magnetron-sputtered metal nitride thin films, PC | X interfaces (X = AlN, TiN, (Ti,Al)N) are comparatively investigated by ab initio simulations as well as X-ray photoelectron spectroscopy. The simulations predict significant differences at the interface as N and Ti form bonds with all functional groups of the polymer, while Al reacts selectively only with the carbonate group of pristine PC. In good agreement with simulations, experimental data reveal that the PC | AlN and the PC | (Ti,Al)N interfaces are mainly defined by interfacial C─N bonds, whereas for PC | TiN, the interface formation is also characterized by numerous C─Ti and (C─O)─Ti bonds. Bond strength calculations combined with the measured interfacial bond density indicate the strongest interface for PC | (Ti,Al)N followed by PC | AlN, whereas the weakest is predicted for PC | TiN due to its lower density of strong interfacial C─N bonds. This study shows that the employed computational strategy enables prediction of the interfacial bond formation between PC and metal nitrides and that it is reasonable to assume that the research strategy proposed herein can be readily adapted to other organic | inorganic interfaces. ER -
PATTERER, Lena, Pavel ONDRAČKA, Dimitri BOGDANOVSKI, Stanislav MRÁZ, Soheil Karimi AGHDA, Peter J. PÖLLMANN, Yu-Ping CHIEN a Jochen M. SCHNEIDER. Correlative Theoretical and Experimental Study of the Polycarbonate $|$ X Interfacial Bond Formation (X = AlN, TiN, (Ti,Al)N) During Magnetron Sputtering. \textit{Advanced Materials Interfaces}. Wiley, 2023, roč.~10, č.~29, s.~1-13. ISSN~2196-7350. Dostupné z: https://dx.doi.org/10.1002/admi.202300215.
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