Electronic and magnetic properties of twisted silver and palladium nanorods using density functional theory

Highlights: • Constructed optimal nanorods twisted by 25° from non-magnetic Ag and Pd. • Used density functional theory to analyze the structure of the nanorods. • Obtained charge transfer atomic layers with electronic properties of nanorods. • Aid research of charge transfer on structure of non-magnetic transition metals. In this study, we constructed nanorods from non-magnetic Ag and Pd twisted them by 25°, and optimized their structures. We examined peculiar phenomena of magnetic properties and charge transfers produced in the electronic structures of these metals after twisting using DFT-calculated results. Ag-25° and Pd-25° exhibit magnetic moments of −0.138 μ_B and 1.255 μ_B respectively. Additionally, charge distributions of Ag-25° and Pd-25° have shell–core structures, and atoms in each layer contribute differently to charge properties. We offer a novel way for the further study of the magnetic properties of Ag and Pd metals.