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.

From: A study of size-dependent properties of MoS2 monolayer nanoflakes using density-functional theory

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

  1. There is a maximum mismatch of 2% in the S–S length in the 9 atom structure.
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