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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 Terrones2,3, 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.