First-principles study on electron conduction in sodium nanowire

We present detailed first-principles calculations of the electron-conduction properties of a three-sodium-atom nanowire suspended between semi-infinite crystalline Na(001) electrodes during its elongation. Our investigations reveal that the conductance is similar to 1 G(o) before the nanowire breaks and only one channel with the characteristic of the 3s orbital of the centre atom in the nanowire contributes to the electron conduction. Moreover, the channel fully opens around the Fermi level, and the behaviour of the channel-current density is insensitive to the structural deformation of the nanowire. These results verify that the conductance trace as a function of the electrode spacing exhibits a flat plateau at similar to 1 G(o) during elongation.