Abstract The effect of interaction between (4,4)@(9,9) double-walled carbon nanotube and Ni(111) surface is studied by density functional theory calculations, including van der Waals interaction effects. Different modes of adsorption were evaluated. Calculations of adsorption energy, density of states, and charge redistribution are performed. According to adsorption energy, it was found that the most probable adsorption mode is the called bridge/top mode, were Ni atoms of surface top layer form a bridge with carbon bonds of the double-walled carbon nanotube. Additionally, a strong structural deformation for bridge/top adsorption mode is observed together with dipoles induction on the external wall of the double-walled carbon nanotube. The presence of dipoles suggests that the double-walled carbon nanotube over Ni(111) surface is more reactive than the isolated carbon nanotube and this could be employed as an electron donor system.

中文翻译：

---

通过与镍表面相互作用使双壁碳纳米管变形：DFT 研究

摘要 通过密度泛函理论计算研究了(4,4)@(9,9)双壁碳纳米管与Ni(111)表面相互作用的影响，包括范德华相互作用效应。评估了不同的吸附模式。进行吸附能、态密度和电荷重新分布的计算。根据吸附能，发现最可能的吸附模式是所谓的桥/顶模式，即表面顶层的Ni原子与双壁碳纳米管的碳键形成桥。此外，还观察到桥/顶吸附模式的强烈结构变形以及双壁碳纳米管外壁上的偶极子感应。