The synthesis of the subnanometer-diameter MoS₂ single wall nanotubes (NTs) was reported recently (Remskar et al., Science, 292, 479 (2001)). The structure reported are (3,3) tubes which in turn form bundles containing iodine. With a resulting diameter of 0.96 nm, the individual tubes are extremely compact with bond angles significantly deviating from bulk MoS₂. So far, the bonding and electronic structure in these NTs is not understood theoretically.
We investigate the electronic structure of the MoS₂-I_x NTs synthesized by M. Remskar, D. Mihailovic et al.. Nanotubes were studied in comparison to crystalline bulk material by combining soft x-ray absorption and soft x-ray fluorescence spectroscopy at the sulfur 2p_3/2 resonance. We observe a significant modification of the density both unoccupied and occupied electronic states in the NTs.
To understand changes in the electronic structure of the MoS₂-I_x we simulate the resulting spectra for simple model clusters. The calculations are carried out with the StoBe code, based on a solution of the Kohn-Sham density functional theory equations. From our model calculations, we conclude that the redistribution of the electron density in the tubes compared to the bulk is mainly due to the S-Mo-S bond distortion.

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