Investigation of metal diffusion into polymers by ab initio molecular dynamics

Abstract

Ab initio molecular dynamics simulations were performed to study the motion of single metal atoms and atom clusters of Cu and Ta in SiLK-like polymers to gain an insight into their diffusion mechanisms and characteristics. The analysis suggests that Cu atom motions are largely affected by jumps between cavities inside the polymer and that Ta is more sluggish than Cu not only because of its larger mass but also because of stronger affinity to the polymers. It was also found that crosslinking within polymers of the same density does not significantly affect the motions of the metal atoms or clusters.