Applications

This project explores how the elastic and thermal properties of RuCl₃ and NiCl₂—two layered halide materials—change when encapsulated within single walled carbon nanotubes (SWCNTs), using advanced Density Functional Theory (DFT) simulations. Trapping these materials inside SWCNTs can transform their structure, strength, and heat-handling capabilities, potentially boosting their stability and unlocking new possibilities for nanotechnology. Through detailed first-principles calculations, the study will reveal how confinement influences the vibrational and thermal behaviors of these compounds. The findings aim to guide the development of hybrid nanostructures with improved performance for thermal management, energy materials, and nanoelectronics applications.