Investigated monolayer model was created by multiplication of primitive MoTe 2 cell four times in X and Y axes, resulting in a 4×4 supercell comprising 48 atoms. While we also explored 3 × 3 and 5 × 5 supercells, it was determined that the 3 × 3 supercell yielded distinct values, and the 5 × 5 supercell exhibited diminishing returns. The cell height of 20 Å was adopted to minimize the interactions in Z axis with additional truncation of the Coulomb forces . MoTe 2 lattice constant was calculated to 3.52 Å which is in agreement with experimental data of 3.55 Å . Calculations for oxygen molecule were performed with the same parameters as for MoTe 2 supercell calculation. The O-O bond length was determined to be 1.23Å, which is in agreement with theoretical and experimental data of 1.208Å . All figures were prepared with XcrySDen program .