Table 5.

The results calculated by the Monte Carlo simulation of 4MT and 2MA conformations on iron oxide (111) surface.

Structures	Total energy	Adsorption energy	Rigid adsorption energy	Deformation energy	dEad/dNi
4-METHYL-4H-1,2,4-TRIAZOLE-3-THIOL (4MT)
4MT	−2.764
Fe2O3 (1 1 1) - 1	−64.138	−61.374	−53.267	−8.107	−61.374
Fe2O3 (1 1 1) - 2	−62.493	−59.729	−52.407	−7.323	−59.729
Fe2O3 (1 1 1) - 3	−62.000	−59.237	−48.982	−10.255	−59.237
Fe2O3 (1 1 1) - 4	−61.303	−58.540	−48.432	−10.107	−58.540
Fe2O3 (1 1 1) - 5	−60.768	−58.004	−49.698	−8.306	−58.004
Fe2O3 (1 1 1) - 6	−60.147	−57.383	−48.813	−8.570	−57.383
Fe2O3 (1 1 1) - 7	−55.071	−52.308	−42.532	−9.776	−52.308
Fe2O3 (1 1 1) - 8	−52.693	−49.929	−39.726	−10.203	−49.929
Fe2O3 (1 1 1) - 9	−52.342	−49.578	−39.679	−9.899	−49.578
2-MERCAPTONICOTINIC ACID (2MA)
2MT	−17.678
Fe2O3 (1 1 1) - 1	−109.465	−91.787	−83.474	−8.313	−91.787
Fe2O3 (1 1 1) - 2	−107.366	−89.688	−81.098	−8.590	−89.688
Fe2O3 (1 1 1) - 3	−105.785	−88.107	−77.100	−11.007	−88.107
Fe2O3 (1 1 1) - 4	−105.019	−87.342	−78.622	−8.720	−87.342
Fe2O3 (1 1 1) - 5	−104.384	−86.706	−77.317	−9.389	−86.706
Fe2O3 (1 1 1) - 6	−104.000	−86.323	−77.291	−9.032	−86.323
Fe2O3 (1 1 1) - 7	−103.459	−85.781	−77.881	−7.900	−85.781
Fe2O3 (1 1 1) - 8	−102.989	−85.312	−76.154	−9.158	−85.312
Fe2O3 (1 1 1) - 9	−100.297	−82.619	−76.116	−6.504	−82.619
Fe2O3 (1 1 1) - 1	−98.032	−80.355	−71.490	−8.864	−80.355