The structural and electronic properties of double-walled $\alpha$-graphyne nanotubes ($\alpha$-DWGNTs) are investigated using a combination of computation and theoretical methods, including density functional theory. DWGNTs differ from conventional double-walled carbon nanotubes by the presence of carbon atoms featuring both sp and ${\mathit{sp}}^2$ hybridizations, endowing DWGNTs with a set of desirable properties that could lead to a number of applications. Classical molecular dynamics (MD) and Born–Oppenheimer molecular dynamics (BOMD) simulations were performed to reveal the structural stability of these nanotubes at room temperature. Their dynamical stability was confirmed using tight-binding based phonons calculations. The high flexibility of the graphyne sheet and van der Waals interactions between the shells lead to strong deformations of the outer tube. Consequently, the electronic structure of the component single-walled tubes undergoes significant changes once cast into the double-walled geometries due to the coupling of electronic states from the inner wall with the outer tube. Such strong inter-wall hybridization can not only modulate the electronic band gap of semiconducting tubes, in comparison to their isolated single-walled counterparts, but can also affect the electronic properties of the double-walled systems. These behaviors open up possibilities of using such nanostructures in the design of electronic device applications.

双壁的结构和电子特性 $\alpha$-石墨烯纳米管（$\alpha$-DWGNTs) 使用计算和理论方法的组合进行研究，包括密度泛函理论。DWGNT 与传统的双壁碳纳米管的不同之处在于存在具有sp和${\mathit{sp}}^2$杂交，赋予 DWGNT 一组理想的特性，可以导致许多应用。进行经典分子动力学 (MD) 和 Born-Oppenheimer 分子动力学 (BOMD) 模拟以揭示这些纳米管在室温下的结构稳定性。使用基于紧束缚的声子计算证实了它们的动态稳定性。石墨炔片的高柔韧性和壳之间的范德华相互作用导致外管发生强烈变形。因此，由于来自内壁和外管的电子状态耦合，组件单壁管的电子结构一旦被铸造成双壁几何形状，就会发生显着的变化。与隔离的单壁对应物相比，这种强的壁间杂化不仅可以调节半导体管的电子带隙，而且还可以影响双壁系统的电子特性。这些行为开辟了在电子设备应用设计中使用此类纳米结构的可能性。