Theoretical investigation on the electronic structure of one dimensional infinite monatomic gold wire: insights into conducting properties

Abstract

Mixed-valence metal–organic nanostructures show unusual electronic properties. In our pervious investigation, we have designed and predicted a unique one-dimensional infinite monatomic gold wire (1D-IMGW) with excellent conductivity and the interesting characteristic of mixed valency (Au_c³⁺ and Au⁰_i). For further exploring its conduction properties and stability in conducting state, here we select one electron as a probe to explore the electron transport channel and investigate its electronic structure in conducting state. Density functional theory (DFT) calculations show the 1D-IMGW maintains its original structure in conducting state illustrating its excellent stability. Moreover, while adding an electron, 1D-IMGW is transformed from a semiconductor to a conductor with the energy band mixed with Au_c (5d) and Au_i (6s) through the Fermi level. Thus 1D-IMGW will conduct along its gold atom chain demonstrating good application prospect in nanodevices.