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Electronic structure of the subnanometer diameter MoS2 single wall nanotubes

Anna Zimina 2S. Eisebitt 2M. Freiwald 2S. Cramm 1Wolfgang Eberhardt 2

1. Forschungszentrum Jülich, IFF, Streumethoden, Jülich 52425, Germany
2. Berliner Elektronenspeicherring-Gesellschaft für Synchrotronstrahlung m. b. H. (BESSY), Albert-Einstein-Str, Berlin 12489, Germany

Abstract

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-Ix 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 2p3/2 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-Ix 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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Related papers

Presentation: poster at E-MRS Fall Meeting 2004, Symposium A, by Anna Zimina
See On-line Journal of E-MRS Fall Meeting 2004

Submitted: 2004-04-30 10:30
Revised:   2009-06-08 12:55