Interplay between structure and magnetism in $M{o}_{12}{S}_9{I}_9$ nanowires

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.