Abstract
We investigate the equilibrium geometry and electronic structure of nanowires using 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 at almost no energy cost. The nanowires change from conductors to narrow-gap magnetic semiconductors in one of their structural isomers.
- Received 26 September 2005
DOI:https://doi.org/10.1103/PhysRevLett.96.125502
©2006 American Physical Society