Investigation of carbon nanotubes encapsulating copper and aluminum atoms

Encapsulation of metal atoms in single-walled carbon nanotubes is addressed the growing need for materials with enhanced electrical, thermal, and mechanical properties in advanced applications. This study investigates the interactions and encapsulation of copper and aluminum atoms in armchair and zigzag carbon nanotubes configurations using classical applied mathematical modeling. The aim is to determine the optimal nanotube radii for encapsulation and to compare the binding energies of these two metals, thereby providing insights into the structural and electronic enhancements achievable with metal/carbon nanotube nanocomposites. Using the Lennard-Jones potential function combined with a continuous approach, explicit analytical expressions are derived for the minimum interaction energies and the preferred tube radii for encapsulation. Results indicate that the optimal radii for encapsulating copper and aluminum atoms are $ \rho \approx 3.35 $ rho approximate to 3.35 & Aring; and $ \rho \approx 2.95 $ rho approximate to 2.95 & Aring;, respectively. Furthermore, copper exhibits stronger interactions with carbon nanotube compared to aluminum, making copper/carbon nanotube composites more suitable for applications requiring high electrical conductivity and thermal stability. This method may provide novel insights into the design of metal/nanotube nanocomposites with high conductivity and ultrahigh strength.