Regensburg 2000 – scientific programme

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SYNA: Carbon Nanotubes

SYNA 2: Poster

SYNA 2.7: Poster

Thursday, March 30, 2000, 13:30–16:00, A

Structure and Properties of Molybdenum-Sulfur Nanotubes — •Gotthard Seifert¹, Humberto Terrones², Mauricio Terrones^2,3, Gerd Jungnickel¹, and Thomas Frauenheim¹ — ¹Universität-GH Paderborn, FB 6 Theoretische Physik, D-33095 Paderborn — ²School of Chemistry, Physics and Environmental Science, University of Sussex, Brighton, BN1 9QJ — ³Max Planck Institut für Metallforschung, D-70174 Stuttgart

The results of calculations of the structural and electronic properties of MoS₂ nanotubes (NT’s) are presented. MoS₂ zig-zag (n,0) tubes have a small band-gap, which vanishes for tubes with a diameter < 10 Å. The (n,n) NT’s of MoS₂ are all semiconductors with a moderate direct gap and an indirect gap, comparable with the direct gap of the (n,0) NT’s. The calculated strain energies of the MoS₂ NT’s are larger than those from carbon NT’s with the same diameter (D). For the experimentally synthesized NT’s (D ≥ 20 Å) the strain energy goes down to typical values as known for carbon NT’s. The agreement between experimentally observed and simulated diffraction pattern confirm the existence of ”arm-chair” disulfide NT’s.