Density functional simulation of a breaking nanowire

We study the deformation and breaking of an atomic-sized sodium wire using density functional simulations. The wire deforms through sudden atomic rear rangements and smoother atomic displacements. The conductance of the wire e xhibits plateaus at integer values in units of 2e(2)/h corresponding to a s pecific number of eigenchannels. The transitions between plateaus can be ab rupt in connection with structural rearrangements or extend over a few a of elongation. The interplay between conductance modes and structural deforma tion is discussed by means of the eigenchannel transmission probabilities.