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Assembling nanowires from Mo-S clusters and effects of iodine doping on electronic structure
P. Murugan, , Yoshiyuki Kawazoe, Norio Ota
Published in
Volume: 7
Issue: 8
Pages: 2214 - 2219
Using ab initio calculations, we find high stability of octahedral Mo 3nS3n+2 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 Mo12S 8I4 nanowires, both electrons and holes are found to contribute to conduction. These nanowires are energetically more favorable than the experimentally obtained Mo12S6I12 nanowires. {\textcopyright} 2007 American Chemical Society.
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