Breakdown of a gold nanowire between electrodes

摘要

Deformation behavior of an atomic Au wire placed between Au electrodes was investigated by using a generalization of the method of linear muffin-tin orbitals (LMTO) within the local-density approximation (LDA). We studied the dynamical motion of the atoms in the wire. Soft phonon modes were studied. It has been found that collective motions are dominated by motions perpendicular to the wire axis. Large displacements which resulted in wire breakage were also studied. The energy barrier associated with this process has been calculated.