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Density Functional Calculations on the Metal-Polymer Interfaces

Published online by Cambridge University Press:  15 February 2011

A. Selmani ,
A. Ouhlal  and
A. Yelon
A. Selmani
Affiliation:
Chemical Eng., C.P. 6079, Stat. A, Montréal, Qué, Canada, H3C 3A7
A. Ouhlal
Affiliation:
Eng. Physics, Ecole Polytechnique de Montréal, C.P. 6079, Stat. A, Montréal, Qué, Canada, H3C 3A7
A. Yelon
Affiliation:
Eng. Physics, Ecole Polytechnique de Montréal, C.P. 6079, Stat. A, Montréal, Qué, Canada, H3C 3A7
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Abstract

Bonding of chromium to the polyimide, PMDA-ODA, surface is still subject to debate. In an attempt to clarify this problem, we have performed density functional theory calculations on a model molecule, phthalimide, which contains the most reactive functionalities of the polyimide PMDA part. Considering only the low spin case, we find that chromium bonds preferentially to the phenyl ring. However, when we release the spin polarisation and optimise the structure, we find that the absolute stable configuration is that of chromium in a quintet state at a carbonyl group. The energy difference is 0.30 eV. The complete optimised structures are determined. The infrared spectrum have been calculated for phthalimide and compared to experimental spectra. The agreement is excellent. A vibrational analysis for the Cr/phthalimide system, in both configurations (Cr on C=O and Cr on phenyl), in their stable spin states, is presented.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 304: Symposium H – Polymer/Inorganic Interfaces , 1993 , 71
Copyright
Copyright © Materials Research Society 1993

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