Table 2.
A comparison of the mean lengths in the relaxed, passivated structures with and without H dimers on the Mo corner rings, encircled by green on all the structures in Fig. 8.
| Nanoflake size | Mean Mo–Mo (Å) | Mean S–S (Å) | Mean Mo–S (Å) | |||
|---|---|---|---|---|---|---|
| with H dimer | without H dimer | with H dimer | without H dimer | with H dimer | without H dimer | |
| 9 atoms | 2.41 | 2.40 | 3.65 | 3.74 | 2.60 | 2.60 |
| 24 atoms | 2.73 | 2.69 | 3.48 | 3.52 | 2.53 | 2.54 |
| 45 atoms | 2.72 | 2.69 | 3.51 | 3.55 | 2.53 | 2.53 |
| 72 atoms | 2.73 | 2.70 | 3.52 | 3.54 | 2.53 | 2.53 |
There is a maximum mismatch of 2% in the S–S length in the 9 atom structure.