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|Title:||Theoretical study on polyimide-Cu(100)/Ni(100) adhesion||Authors:||Zhang, J.
|Issue Date:||31-Oct-2006||Citation:||Zhang, J., Sullivan, M.B., Zheng, J.W., Loh, K.P., Wu, P. (2006-10-31). Theoretical study on polyimide-Cu(100)/Ni(100) adhesion. Chemistry of Materials 18 (22) : 5312-5316. ScholarBank@NUS Repository. https://doi.org/10.1021/cm052865n||Abstract:||The interfacial properties of polyimide (PI)/M(100) (M = Cu and Ni) were investigated using density functional theory (DFT). A PMDA-ODA monomer unit was used to represent the full PI and the surface was represented by periodically repeated slabs. PI prefers the bridge and top sites on a Cu(100) surface but only forms weak C=O-Cu interactions. PI favors the bridge site on a Ni(100) surface and can form strong C-Ni, N-Ni, and C=O-Ni bonds. The adsorption energies of PI on Cu(100) and Ni(100) surfaces are -0.58 and -4.7 eV, respectively. Compared to the adsorption energies of O and O2 on a Cu(100) surface, the adsorption of PI on Cu(100) is not energetically favorable, which leads to the easy oxidation of Cu particles in a Cu/PI nanocomposite. The good adhesion at PI/Ni(100) suggests that Ni is a better candidate as a metal filler compared to Cu in the metal-polyimide composite. © 2006 American Chemical Society.||Source Title:||Chemistry of Materials||URI:||http://scholarbank.nus.edu.sg/handle/10635/95277||ISSN:||08974756||DOI:||10.1021/cm052865n|
|Appears in Collections:||Staff Publications|
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