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.