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

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

2006-03-23

arxiv.org/abs/cond-mat/0603638v1

published in Phys. Rev. Lett. 96, 125502 (2006)

Physics

Condensed Matter

Materials Science

4 pages with PRL standards and 3 figures

Scientific paper

10.1103/PhysRevLett.96.125502

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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