First-principles study on electron conduction in sodium nanowire

Abstract

We present detailed first-principles calculations of the electron-conduction properties of athree-sodium-atom nanowire suspended between semi-infinite crystalline Na(001)electrodes during its elongation. Our investigations reveal that the conductance is∼1G0 before the nanowire breaks and only one channel with the characteristic of the 3s orbital ofthe centre atom in the nanowire contributes to the electron conduction. Moreover, thechannel fully opens around the Fermi level, and the behaviour of the channel-currentdensity is insensitive to the structural deformation of the nanowire. These results verifythat the conductance trace as a function of the electrode spacing exhibits a flat plateau at∼1 G0 during elongation.