Table 1 Mean displacement, ΔR, of atoms in the central zone of an optimized 72-atom flake from the bulk experimental positions of MoS₂ using several functionals in gaussian09. All functionals except B3LYP predict mean displacements less than 5% from the bulk values.

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