Interplay between structure and magnetism in Mo12 S9 I9 nanowires
Teng Yang, Shinya Okano, Savas Berber, David Tomanek
Abstract
We investigate the equilibrium geometry and electronic structure of Mo12S9I9 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.
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