シランカップリング単分子と金属の接着強度に及ぼす反応基の影響

抄録

In this paper, an atomic-scale loading test model was developed using first-principles calculations based on density functional theory, and the effect of the difference in the reactive groups on the bond strength between the metal surface and the silane coupling agent was numerically investigated. Copper was used as the metal, 3-aminopropyltrimethoxysilane and 3-mercaptopropyltrimethoxysilane were used typical the silane coupling agents. We compared the bond strength between the hydrolyzing group and the organic functional group (-NH2) or (-SH), which have high affinity to copper. As a result, it was found that the bond strength of 3-aminopropyltrimethoxysilane decreased by 11.1% and that of 3-mercaptotrimethoxysilane decreased by 15.3% when the organic functional group was bonded in comparison with the case where the hydrolyzing group was bonded. In both cases, delamination due to interatomic cracking at the interface with the metal was observed. The results obtained by first-principles calculations are in qualitative agreement with experimental results.