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Interplay between Structure and Magnetism in $Mo_{12}S_9I_9$ Nanowires

Yang, Teng and Okano, Shinya and Berber, Savas and Tomanek, David (2006) Interplay between Structure and Magnetism in $Mo_{12}S_9I_9$ Nanowires. Physical Review Letters 96, p. 125502.

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Other URL: http://link.aps.org/abstract/PRL/v96/e125502

Abstract

We investigate the equilibrium geometry and electronic structure of $Mo_{12}S_{9} I_{9}$ nanowires using ${\it ab initio}$ density functional calculations. The skeleton of these unusually stable nanowires consists of rigid, functionalized Mo octahedra, connected by flexible, bistable sulfur bridges. This structural flexibility translates into a capability to stretch up to ${\approx}$ 20% at almost no energy cost. The nanowires change from conductors to narrow-gap magnetic semiconductors in one of their structural isomers.