Interplay between structure and magnetism in $Mo_{12} S_9 I_9$ nanowires

TL;DR

This study uses ab initio calculations to explore the structure and electronic properties of Mo12S9I9 nanowires, revealing their flexible geometry and potential to switch between conducting and magnetic semiconducting states.

Contribution

It provides detailed insights into the structural flexibility and electronic behavior of Mo12S9I9 nanowires, highlighting their potential for tunable electronic applications.

Findings

Nanowires are highly flexible, capable of 20% stretch with minimal energy cost.

Structural isomers exhibit different electronic properties, including conductivity and magnetism.

The nanowires can transition from conductors to magnetic semiconductors depending on their structure.

Abstract

We investigate the equilibrium geometry and electronic structure of Mo$_{12}$S$_{9}$I$_{9}$ nanowires using ab initio Density Functional calculations. The skeleton of these unusually stable nanowires consists of rigid, functionalized Mo octahedra, connected by flexible, bi-stable sulphur bridges. This structural flexibility translates into a capability to stretch up to approximate 20% at almost no energy cost. The nanowires change from conductors to narrow-gap magnetic semiconductors in one of their structural isomers.