First-principles study of the structural and electronic properties of ultrathin silver nanowires

Abstract

By using first-principles calculations based on density-functional theory, we have systematically investigated the equilibrium structure, stability and electronic properties of silver nanowires (AgNWs) with dimer, triangular, square, pentagonal and hexagonal cross-section. It is found that, using the string tension criterion, for the triangular and square AgNWs with small diameters the preferred structures should be the hollow one with staggered configuration, while for the pentagonal and hexagonal AgNWs with bigger diameters the preferred structures should be the staggered ones which contain a linear chain along the wire axis passes through the center of the polygons, where each chain atom is just located at a point equidistant from the planes of polygons. Electronic band structures and density of states calculations show that the AgNWs with different structures exhibit metallic behavior. Charge density contours show that there is an enhanced interatomic interaction in AgNWs compared with Ag bulk.