Table 4.

The results calculated by the Monte Carlo simulation of 4MT and 2MA conformations on iron (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
Fe (1 1 1) - 1	−68.015	−65.251	−54.465	−10.786	−65.251
Fe (1 1 1) - 2	−64.870	−62.107	−51.404	−10.702	−62.107
Fe (1 1 1) - 3	−64.201	−61.437	−50.691	−10.746	−61.437
Fe (1 1 1) - 4	−63.656	−60.893	−50.413	−10.479	−60.893
Fe (1 1 1) - 5	−62.381	−59.617	−49.029	−10.588	−59.617
Fe (1 1 1) - 6	−61.875	−59.112	−49.533	−9.579	−59.112
Fe (1 1 1) - 7	−61.356	−58.592	−47.930	−10.663	−58.592
Fe (1 1 1) - 8	−61.113	−58.349	−49.116	−9.233	−58.349
Fe (1 1 1) - 9	−60.908	−58.145	−48.205	−9.940	−58.145
2-MERCAPTONICOTINIC ACID (2MA)
2MT	−17.678
Fe (1 1 1) - 1	−98.922	−81.244	−65.368	−15.876	−81.244
Fe (1 1 1) - 2	−96.189	−78.512	−62.355	−16.156	−78.512
Fe (1 1 1) - 3	−94.375	−76.698	−63.699	−12.999	−76.698
Fe (1 1 1) - 4	−93.870	−76.192	−62.734	−13.458	−76.192
Fe (1 1 1) - 5	−93.077	−75.399	−60.003	−15.396	−75.399
Fe (1 1 1) - 6	−92.281	−74.603	−61.529	−13.075	−74.603
Fe (1 1 1) - 7	−91.590	−73.912	−60.066	−13.846	−73.912
Fe (1 1 1) - 8	−91.218	−73.540	−61.521	−12.019	−73.540
Fe (1 1 1) - 9	−91.006	−73.329	−59.263	−14.065	−73.329
Fe (1 1 1) - 10	−90.229	−72.551	−60.361	−12.190	−72.551