Eur. Phys. J. B 51, 277-284 (2006)
https://doi.org/10.1140/epjb/e2006-00221-y

Mo₆S₆ nanowires: structural, mechanical and electronic properties

J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia

Corresponding author: ^a igor.vilfan@ijs.si

Received: 6 April 2006
Published online: 9 June 2006

Abstract

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 Mo₆S_9-xI_x, 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 E_R = 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 ħω_p ≈20 eV. The stability analysis shows that Mo₆S₆ is metastable against the formation of the layered MoS₂.