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

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 and Au ). 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 (5d) and Au (6s) through the Fermi level. Thus 1D-IMGW will conduct along its gold atom chain demonstrating good application prospect in nanodevices.