Predictions for the formation of new atomic chains in Mechanically Controllable Break Junction experiments

TL;DR

This study investigates the stability and magnetic properties of infinite zigzag atomic chains of various elements, predicting which are likely to form in experiments based on their stability, and analyzing their magnetic behaviors.

Contribution

It provides a comprehensive analysis of the stability and magnetic properties of transition metal and group IV atomic chains, linking theoretical predictions to experimental observations.

Findings

Zigzag chains of third- and fourth-row elements are unstable.

Chains of Si, Ge, Sn, Pb, W, Os, Ir, Pt, and Au are stable.

Sn and Os chains are predicted to be observable in 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 experiemnts (MCBJE). 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 MCBJE. 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 non-trivial behavior.