カップリング剤の接着強度に関する第一原理研究

抄録

It is important for industry products to keep enough adhesive strength between inorganic materials and organic materials. Therefore silane coupling agents are employed for various applications. Silane coupling agent consists of the hydrolyzable group which reacts to an inorganic material, and the organic functional group which reacts to organic material. The most suitable combination of hydrolyzable and organic functional groups must be found and the efficient design of molecular structure is desired. The adhesive strength was investigated for various silane coupling agents by experimental and numerical approaches, but it is not enough. In this paper, the influence of the molecular structure of the silane coupling agent on the adhesive strength with the metal layers was investigated through first-principles calculation. Chromium layer was used for metal layer, γ-mercapto propyl tri methoxy silane and γ-amino propyl tri methoxy silane were selected for silane coupling agent. The cohesion energy of two silane coupling agents were compared to discuss the difference of adhesive strength. Calculations indicated two silane coupling agents are found similar energy curve, and γmercapto propyl tri methoxy silane generates higher adhesive strength with metal layer than γ-amino propyl tri methoxy silane as silane coupling agent.