Table 6. P.cubebaOE Compound Adsorption Characteristics from Monte Carlo Simulation on Fe(110) Surface.
| structure | total energy | adsorption energy | rigid adsorption energy | deformation energy | Eads: compound |
|---|---|---|---|---|---|
| Fe(110) -1 rutin | –2524.269 | –2567.303 | –2676.787 | 109.48362879 | –106.09305624 |
| Fe(110) -1 caffeic acid | –2602.874 | –25194.88 | –26403.60 | 120.87228885 | –125.23564903 |
| Fe(110)-1 ferulic acid | –2646.979 | –2582.141 | –2702.923 | 120.78118244 | –135.73621684 |
| Fe(110)-1 gallic acid | –2563.120 | –2538.716 | –2661.619 | 122.90336020 | –117.54093563 |
| Fe(110) -1-(−) catechin | –2568.665 | –2540.818 | –2664.544 | 123.72645644 | –44.24846043 |
| Fe(110)-1 syringic acid | –2514.338e | –2523.172 | –2643.922 | 120.75000213 | –94.10524621 |