Molecular Orbital Study on Adsorption Process of Silica Cluster on Polyimide Surface

Abstract:

Process of a silica cluster on a polyimide surface was simulated by atomistic calculations combining the semi-empirical molecular orbital method and algorithms that can find the optimal path of a chemical bonding process. Specifically, we estimated the activation and sorption energies in the process. From the simulations, we found that chemical bonding occurs between a silica cluster and the polyimide substrate surface. In the adsorption processes, those reactions between the silica cluster and the polyimide surface which involve Si-O bonding between the cluster and the polyimide are the most probable.

• Periodical: Materials Science Forum (Volume 502)
• Pages: 63-68
• DOI: https://doi.org/10.4028/www.scientific.net/MSF.502.63
• Online since: December 2005
• Authors: Akinori Fujinami, Shigenobu Ogata, Yoji Shibutani, Kenichi Yamamoto
• Keywords: Adsorption Process, Minimum Energy Paths, Polyimide, Silica Cluster, Sorption Energy

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