First-Principles Study on Adhesive Strength Evaluation between Metal Layer and Silane Coupling Agents

Abstract

It's important for industry products to keep enough adhesive strength between inorganic materials and organic materials. Therefore silane coupling agent is employed to improve adhesive strength. Silane coupling agent consists of the hydrolyzable group which reacts to an inorganic material and the organic functional group which reacts to organic material. Although the combination of hydrolyzable group and organic functional group should be designed, its variation is many and huge. Influence of B to A and influence of D to C are investigated. However, influence of D to A and influence of B to C aren't investigated. In this paper, we investigate the influence of molecular structure of the silane coupling agent on adhesive strength with the metal layers using first-principle calculation. Especially, we investigated adhesive strength of γ-mercapto propyl trimethoxysilane (MPS) and γ-aminopropyltrimethoxysilane (APS) with the chromium layer by comparing the cohesion energy.