First-Principles Study on Electron Conduction in Sodium Nanowire

Abstract

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 ~1 G0 before the nanowire breaks and only one channel with the characteristic of the $3s$ orbital of the center atom in the nanowire contributes to the electron conduction. Moreover, the channel fully opens around the Fermi level, and the behavior 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 ~1 G0 during elongation.

8 pages, 5 figures

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Cited by in corpus (2)

• Stability of conductance oscillations in monatomic sodium wires
• Novel time-saving first-principles calculation method for electron-transport properties