title: Unique structural and transport properties of molybdenum chalcohalide nanowires.
abstract: We combine ab initio density functional and quantum transport calculations based on the nonequilibrium Green's function formalism to compare structural, electronic, and transport properties of Mo6S6-xIx nanowires with carbon nanotubes. We find systems with x=2 to be particularly stable and rigid, with their electronic structure and conductance close to that of metallic (13,13) single-wall carbon nanotubes. Mo6S6-xIx nanowires are conductive irrespective of their structure, more easily separable than carbon nanotubes, and capable of forming ideal contacts to Au leads through thio groups.
authors.affiliation: Physikalische Chemie, Technische Universität Dresden, D-01062, Dresden, Germany.
authors.forename: Igor
authors.initials: I
authors.lastname: Popov
authors.forename: Teng
authors.initials: T
authors.lastname: Yang
authors.forename: Savas
authors.initials: S
authors.lastname: Berber
authors.forename: Gotthard
authors.initials: G
authors.lastname: Seifert
authors.forename: David
authors.initials: D
authors.lastname: Tománek
mesh_terms: D004581:Electronics; D008982:Molybdenum; D037742:Nanotubes, Carbon / Q000737:chemistry; D053770:Nanowires / Q000737:chemistry
chemical_list: D037742:Nanotubes, Carbon; D008982:Molybdenum