分子軌道計算によるポリイミド表面へのSiO_2クラスターの吸着過程の解析(S09-1 計算ナノ・マイクロテクノロジーの新展開(1),S09 計算ナノ・マクロテクノロジーの新展開)

概要

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Process of a silica cluster on a polyimide surface is 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 estimate the activation and sorption energies in the whole deposition. Among the limited number of process screening, we find that the chemical bonding occurs between a silica cluster and the polyimide substrate surface. In the adsorption processes, those reactions accompanying the Si-O bonding between the cluster and the polyimide are the most probable in the practical operation.
一般社団法人日本機械学会の論文
2004-09-04