Computer simulation of the electrical properties of carbon nanotubes encapsulated with alkali metal iodide crystals.

This article focuses on the computational investigation of carbon nanotubes (CNTs) encapsulated with alkali metal iodide (MI, where M = K, Rb, Na, Li) crystals, analyzing their electronic properties using density functional theory (DFT) with the generalized gradient approximation (GGA-PBE). The study models CNTs with "armchair" and "zigzag" structures and finds that encapsulation significantly alters the density of states (DOS) and total energy of the nanotubes, particularly increasing energy levels near the Fermi level, which suggests enhanced electrical conductivity and metallic behavior. Among the iodides studied, sodium iodide (NaI) encapsulation produces the largest increase in energy, indicating a strong effect on the electronic structure. These findings highlight the potential of alkali metal iodide-filled CNTs for applications in nanoelectronics and nanotechnology, emphasizing the relevance of encapsulating nanotubes with functional materials for future nanoscale device development.