Adsorption process of Zn2O2 on a crystal polyimide surface

摘要

Energetics of the adsorption process of a Zn2O2 cluster on a crystal polyimide surface were investigated using an atomistic approach combining a semi-empirical molecular orbital method and algorithms that can find the optimal path of a chemical reaction process. We demonstrated that chemical reactions occur between the Zn2O2 cluster and the crystal polyimide surface and that the reactions always involve chemical bonding between a Zn atom of the cluster and a carbonyl oxygen atom in the polyimide.