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

Abstract

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 μB and 1.255 μB 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.