First Principles Study of Structural and Electronic Properties of Pentagonal and Hexagonal Noble Metal Nanowires

Abstract

The equilibrium structure and electronic properties of four ultrathin free-standing pentagonal and hexagonal noble metal nanowires, that is, copper nanowires (CuNWs), silver nanowires (AgNWs), gold nanowires (AuNWs) and platinum nanowires (PtNWs), have been studied comprehensively by adopting a first-principles simulation based on the density-functional theory. The staggered topologies are more stable than the eclipsed ones by analyzing the bonding energy. The staggered ones with a linear atom chain in the center of the pentagonal or hexagons topologies are the preferred structures for CuNWs and AgNWs, but the staggered ones without a linear atom chain in the center of the pentagon or hexagon are the preferred structures for AuNWs and PtNWs due to the increasing core–core repulsions. The calculated electronic band structures and density of states present that all the noble metal nanowires are metallic. The projected densities of states (PDOS) of dominant d-states and the charge density show that the narrower d-state moved to the Fermi energy and metallic bonding character for all the noble metal nanowires.