The effect of semi-infinite crystalline electrodes on transmission of gold atomic wires using DFT

•The effect electrodes on transmission of gold atomic wires was studied using DFT.•Conductance with crystalline electrodes is less than that of with wire electrodes.•The decrease in conductance is due to the suppression of transmission channels.•Transmission suppression is due to reflection of electrons at electrodes interface.

First principle calculations of the conductance of gold atomic wires containing chain of 3–8 atoms each with 2.39 Å bond lengths are presented using density functional theory. Three different configurations of wire/electrodes were used. For zigzag wire with semi-infinite crystalline electrodes, even–odd oscillation is observed which is consistent with the previously reported results. A lower conductance is observed for the chain in semi-infinite crystalline electrodes compared to the chains suspended in wire-like electrode. The calculated transmission spectrum for the straight and zig-zag wires suspended between semi-infinite crystalline electrodes showed suppression of transmission channels due to electron scattering occurring at the electrode-wire interface.