Mo6S6 nanowires: structural, mechanical and electronic properties
J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia
Corresponding author: a email@example.com
Published online: 9 June 2006
The properties of Mo6S6 nanowires were investigated with ab initio calculations based on the density-functional theory. The molecules build weakly coupled one-dimensional chains, like Mo6Se6 and Mo6S9-xIx, and the crystals are strongly uniaxial in their mechanical and electronic properties. The calculated moduli of elasticity and resilience along the chain axis are c11 = 320 GPa and ER = 0.53 GPa, respectively. The electronic band structure and optical conductivity indicate that the Mo6S6 crystals are good quasi-one-dimensional conductors. The frequency-dependent complex dielectric tensor ε, calculated in the random-phase approximation, shows a strong Drude peak in ε||, i.e., for the electric field polarised parallel to the chain axis, and several peaks related to interband transitions. The electron energy loss spectrum is weakly anisotropic and has a strong peak at the plasma frequency ħωp ≈20 eV. The stability analysis shows that Mo6S6 is metastable against the formation of the layered MoS2.
PACS: 62.25.+g – Mechanical properties of nanoscale materials / 73.22.-f – Electronic structure of nanoscale materials: clusters, nanoparticles, nanotubes, and nanocrystals / 73.63.-b – Electronic transport in nanoscale materials and structures
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2006