title: Assembling nanowires from Mo-S clusters and effects of iodine doping on electronic structure.
abstract: Using ab initio calculations, we find high stability of octahedral Mo6S8 clusters, which can further be condensed to form Mo3nS3n+2 (n, an integer) nanowires. These linear structures are energetically more favorable compared with other closed-packed polyhedral isomers of Mo-S clusters. The octahedral units in nanowires are stabilized by strong Mo-Mo interactions and p-d hybridization between Mo 4d and S 2p orbitals. There is a free electron-like band that crosses the Fermi energy in infinite nanowires and leads to their metallic character. Iodine doping acts as electron donor and can be used to tailor the electronic conductivity. For Mo12S8I4 nanowires, both electrons and holes are found to contribute to conduction. These nanowires are energetically more favorable than the experimentally obtained Mo12S6I12 nanowires.
authors.affiliation: Institute for Materials Research (IMR), Tohoku University, Aoba-ku, Sendai 980-8577, Japan. pmu@imr.edu
authors.forename: P
authors.initials: P
authors.lastname: Murugan
authors.forename: Vijay
authors.initials: V
authors.lastname: Kumar
authors.forename: Yoshiyuki
authors.initials: Y
authors.lastname: Kawazoe
authors.forename: Norio
authors.initials: N
authors.lastname: Ota
mesh_terms: D003198:Computer Simulation; D003460:Crystallization / Q000379:methods*; D004220:Disulfides / Q000737:chemistry*; D004563:Electrochemistry / Q000379:methods; D004579:Electron Transport; D007455:Iodine / Q000737:chemistry*; D007477:Ions; D046911:Macromolecular Substances / Q000737:chemistry; D008956:Models, Chemical; D008958:Models, Molecular; D008968:Molecular Conformation; D008982:Molybdenum / Q000737:chemistry*; D036103:Nanotechnology / Q000379:methods; D043942:Nanotubes / Q000737:chemistry* / Q000648:ultrastructure*; D010316:Particle Size
chemical_list: D004220:Disulfides; D007477:Ions; D046911:Macromolecular Substances; D008982:Molybdenum; D007455:Iodine; C082964:molybdenum disulfide