Li-doped Mo6S6 nanowires: elastic and electronic properties

Isolated and crystalline Mo6S6 nanowires, doped with Li to form Li2Mo6S6, are investigated with the density-functional techniques. We find that Li atoms "decorate" individual wires at the S-coordinated sites and occupy the interstitial positions between 3 S atoms in crystalline nanowires.
Doping with Li changes the lattice constants by less than 0.1 Angstrom, but it decreases the modulus of elasticity along the wire axis in the crystalline form. Doping raises the Fermi energy but retains the strongly uniaxial metallic character of nanowires, attributed to the Mo(4d) electrons.