Density Functional Simulation of a Breaking Nanowire

A. Nakamura; M. Brandbyge; L. B. Hansen; K. W. Jacobsen

doi:10.1103/PhysRevLett.82.1538

Density Functional Simulation of a Breaking Nanowire

A. Nakamura, M. Brandbyge, L. B. Hansen, and K. W. Jacobsen

Phys. Rev. Lett. 82, 1538 – Published 15 February 1999

Abstract

We study the deformation and breaking of an atomic-sized sodium wire using density functional simulations. The wire deforms through sudden atomic rearrangements and smoother atomic displacements. The conductance of the wire exhibits plateaus at integer values in units of ${2 e}^{2} / h$ corresponding to a specific number of eigenchannels. The transitions between plateaus can be abrupt in connection with structural rearrangements or extend over a few Å of elongation. The interplay between conductance modes and structural deformation is discussed by means of the eigenchannel transmission probabilities.

Received 20 May 1998

DOI:https://doi.org/10.1103/PhysRevLett.82.1538

Authors & Affiliations

A. Nakamura^*, M. Brandbyge^†, L. B. Hansen, and K. W. Jacobsen

Center for Atomic-scale Materials Physics and Physics Department, Technical University of Denmark, DK 2800 Lyngby, Denmark

^*Permanent address: Dept. of Physics, Anan College of Technology, Anan, Tokushima 774, Japan.
^†Present address: MIC, Technical University of Denmark (DTU), Build. 345 east, DK-2800, Denmark.