Molecular Orbital Study on Adsorption Process of Silica Cluster on Polyimide Surface
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.
Masaaki Naka and Toshimi Yamane
A. Fujinami et al., "Molecular Orbital Study on Adsorption Process of Silica Cluster on Polyimide Surface ", Materials Science Forum, Vol. 502, pp. 63-68, 2005