Mo6S6 nanowires: structural, mechanical and electronic properties
I. Vilfan
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-x)Ix, and the crystals are strongly uniaxial in their mechanical and electronic properties. The calculated moduli of elasticity and resilience along the chain axis are c(11) = 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 epsilon, calculated in the random-phase approximation, shows a strong Drude peak in epsilonparallel, 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 (hbar omegap) is approx 20 eV. The stability analysis shows that Mo6S6 is metastable against the formation of the layered MoS2.
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