Conductive Tracks in Carbon Implanted Titania Nanotubes: Atomic‐Scale Insights from Experimentally Based Ab Initio Molecular Dynamics Modeling

Ion implantation of titania nanotubes is a highly versatile approach for tailoring structural and electrical properties. While recently self-organized nanoscale compositional patterning has been reported, the atomistic foundations impact on electronic structure are not established at this point. To study these aspects, ab initio molecular dynamic simulations based atomic compositions in C implanted according to elastic recoil detection analysis employed. Consistent with experimental data, carbon accumulates chainlike precipitates, which favorable enhancing conductivity, as revealed by density-functional theory ground states calculations demonstrated.