title: Interplay between structure and magnetism in Mo12S9I9 nanowires.
abstract: We investigate the equilibrium geometry and electronic structure of Mo12S9I9 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 approximately 20% at almost no energy cost. The nanowires change from conductors to narrow-gap magnetic semiconductors in one of their structural isomers.
authors.affiliation: Physics and Astronomy Department, Michigan State University, East Lansing, Michigan 48824-2320, USA.
authors.forename: Teng
authors.initials: T
authors.lastname: Yang
authors.forename: Shinya
authors.initials: S
authors.lastname: Okano
authors.forename: Savas
authors.initials: S
authors.lastname: Berber
authors.forename: David
authors.initials: D
authors.lastname: Tománek