Enhancing Technological Applications through Density Functional Theory Modeling of Nanomaterials

Host–guest interactions are crucial in a diverse list of applications, among which gas adsorption and sensing have garnered much interest. To this end, the gas adsorption potential of a metal core–shell-based structure ([Cu12FeK3O]6), Li-doped carbon nanotubes, and the sensing potential of a Cu-based metal–organic framework, lanthanide-doped oxides, have been examined. Finally, nanoparticles can also benefit human health and the environment with diverse examples, such as stimulating growth through the transport of zeatin inside plant cells using Au nanoparticles, sensing and carrying neurotransmitters using boron nitride nanoribbons, and providing antibacterial activity through controlled Ag+ release from Ag embedded in SiO2.