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 and impact on electronic structure are not established at this point. To study these aspects, ab initio molecular dynamic simulations based on atomic compositions in C implanted titania nanotubes according to elastic recoil detection analysis are employed. Consistent with experimental data, carbon accumulates in chainlike precipitates, which are favorable for enhancing conductivity, as revealed by density-functional theory electronic ground states calculations are demonstrated.

中文翻译：

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碳注入二氧化钛纳米管中的导电轨迹：基于实验的 Ab Initio 分子动力学建模的原子尺度见解

二氧化钛纳米管的离子注入是一种高度通用的方法，用于调整结构和电学特性。虽然最近已经报道了自组织纳米级成分图案化，但原子基础和对电子结构的影响目前尚未确定。为了研究这些方面，根据弹性反冲检测分析，采用基于 C 注入二氧化钛纳米管中的原子组成的从头算分子动力学模拟。与实验数据一致，碳在链状沉淀物中积累，有利于提高导电性，正如密度泛函理论电子基态计算所揭示的那样。