Predictions for the formation of atomic chains in mechanically controllable break-junction experiments

Abstract

We analyze the stability and magnetic properties of infinite zigzag atomic chains of a large number of late third-, fourth-, and fifth-row transition-metal atoms, as well as of the group-IV elements Si, Ge, Sn, and Pb. We find that zigzag chains of third- and fourth-row elements are not stable, while those made of Si, Ge, Sn, Pb, W, Os, Ir, Pt, and Au are. These results correlate well with known data in mechanically controllable break-junction experiments (MCBJEs). We therefore conjecture that the stability of an infinite chain is at least a necessary condition for the formation of a finite-sized one in MCBJEs. We therefore predict that Sn and Os, and possibly W and Pb chains, may be found in those experiments. We also find that the bonds in Hg chains are extremely soft. We finally show that the magnetic moments and anisotropies of Ir and Pt chains show a nontrivial behavior.