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

Teng Yang·Shinya Okano·Savas Berber·David Tomanek
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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.

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Teng Yang, Shinya Okano, Savas Berber, David Tomanek. 2006-03-23. Interplay between structure and magnetism in $Mo_{12} S_9 I_9$ nanowires. https://doi.org/10.1103/physrevlett.96.125502

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