Electronic and Mechanical Properties of Endohedral Composites of Carbon Nanotubes with Potassium Iodide: DFT Study

Structure, longitudinal elasticity, and electronic properties of endohedral assembled composites of single-walled carbon nanotubes and a one-dimensional crystal KI - KI@CNT - are studied by the density functional theory method. It is established that electronic properties of defect-free composites KI@CNT are predetermined by the electronic properties of the parent nanotube. The introduction of K or I vacancies stimulates the charge transfer between the encapsulate and the nanotube, accompanied by increasing concentration of electron or hole charge carriers in the nanotube. Young ' s moduli of KI@CNT are 20-50% lower than those of parent nanotubes, irrespective of their chirality type and presence of atomic vacancies in the KI encapsulate. These results approve the preservation of high strength of carbon nanotubes within their composites with halides and provide a helpful guideline for applications of nanotubes as delivery agents, nanoreactors, etc.