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. 2017 Aug 29;7:9775. doi: 10.1038/s41598-017-09305-y

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.

Functionals ΔR(Å)
PBE1PBE 0.0256
B3LYP 0.0565
BHandHLYP 0.0400
M052X 0.0330