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

Yang, Teng ; Okano, Shinya ; Berber, Savas ; Tomanek, David

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Veröffentlichungsdatum dieses Volltextes: 05 Aug 2009 13:32

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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 ...