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Structure and Stability of Molybdenum Sulfide Fullerenes

MoS2 nanooctahedra are believed to be the smallest stable closed-cage structures of MoS2, i.e., the genuineinorganic fullerenes.

Here a combination of experiments and density functional tight binding calculationswith molecular dynamics annealing are used to elucidate the structures and electronic properties of octahedralMoS2 fullerenes.

Through the use of these calculations MoS2 octahedra were found to be stable beyond nMo> 100 but with the loss of 12 sulfur atoms in the six corners.

In contrast to bulk and nanotubular MoS2,which are semiconductors, the Fermi level of the nanooctahedra is situated within the band, thus makingthem metallic-like.

A model is used for extending the calculations to much larger sizes. These model calculationsshow that, in agreement with experiment, the multiwall nanooctahedra are stable over a limited size range of104-105 atoms.

Whereupon they are converted into multiwall MoS2 nanoparticles with a quasi-spherical shape.On the experimental side, targets of MoS2 and MoSe2 were laser-ablated and analyzed mostly throughtransmission electron microscopy.

This analysis shows that, in qualitative agreement with the theoreticalanalysis, multilayer nanooctahedra of MoS2 with 1000-25 000 atoms (Mo + S) are stable.

Furthermore, thisand previous work show that beyond ~105 atoms fullerene-like structures with quasi-spherical forms and30-100 layers become stable.


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