First-principles study on electron conduction property of monatomic sodium nanowire

Abstract

We present first-principles calculations of electron conduction properties of monatomic sodium wires suspended between semi-infinite crystalline electrodes, using the overbridging boundary-matching method. We find that the conductances oscillate depending on the number of atoms in the wire, N atom. Furthermore, the values of conductances are ∼3 G 0 (G 0 = 2e 2/h) for the closed packed structure and ∼ 1 G 0 for singlerow wires, which is in agreement with the experimental results of the conductance histogram.