Mo_6S_6 nanowires: structural, mechanical and electronic properties

Details Mo_6S_6 nanowires: structural, mechanical and electronic properties Mo_6S_6 nanowires: structural, mechanical and electronic properties

2006-03-21

arxiv.org/abs/cond-mat/0603552v1

Eur. Phys. J. B 51, 277 (2006)

Physics

Condensed Matter

Materials Science

22 pages, including 9 figures and 3 tables

Scientific paper

10.1140/epjb/e2006-00221-y

The properties of Mo_6S_6 nanowires were investigated with ab-initio calculations based on the density-functional theory. The molecules build weakly coupled one-dimensional chains, like Mo_6Se_6 and Mo_6S_(9-x)I_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 c_(11) = 320 GPa and E_R = 0.53 GPa, respectively. The electronic band structure and optical conductivity indicate that the Mo_6S_6 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 epsilon_parallel, 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 omega_p) is approx 20 eV. The stability analysis shows that Mo_6S_6 is metastable against the formation of the layered MoS_2.

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