Electronic structure of purified Mo₆S_(9−x)I_x nanowires studied by X-ray spectroscopy

Highlights: • Combined soft and hard X-ray spectroscopic study is conducted. • The origin of the metallic character of the non-organic nanowires is proposed. • The influence of sulfur content on electronic structure of nanowires is examined. • The experimental findings are supported by the DFT calculations. - Abstract: The local electronic structure of purified Mo₆S_(9−x)I_x (x = 6, 4.5) nanowires is investigated by X-ray absorption and fluorescence spectroscopies. The nanowires are found to be metallic with the density of states altered in both the conduction and the valence band depending on the stoichiometry. First-principle theoretical calculations suggest that the changes can be mainly attributed to the effect of strong Mo−S hybridization in the nanowires. The atomic chain structure of the nanowires is confirmed and the effect of increasing sulphur content is investigated.