Table 2.
Report of calculated BSSE-corrected adsorption energies (ΔECads, in kcal mol−1) for uracil and thymine interacting with octahedral and tetrahedral dickite [122] and Na+-kaolinite [123] mineral fragments.
| Surface | Sheet | Molecule | Level of Theory | ΔECads |
|---|---|---|---|---|
| Dickite | Octahedral | Uracil | B3LYP/6-31G(d) | −30.3 |
| Dickite | Tetrahedral | Uracil | B3LYP/6-31G(d) | −3.6 |
| Dickite | Octahedral | Thymine | B3LYP/6-31G(d) | −21.1 |
| Dickite | Tetrahedral | Thymine | B3LYP/6-31G(d) | −1.4 |
| Dickite | Octahedral–water | Uracil | B3LYP/6-31G(d) | −47.8 |
| Dickite | Tetrahedral–water | Uracil | B3LYP/6-31G(d) | −8.6 |
| Dickite | Octahedral–water | Thymine | B3LYP/6-31G(d) | -45.7 |
| Dickite | Tetrahedral–water | Thymine | B3LYP/6-31G(d) | −8.2 |
| Na+-kaolinite | Octahedral | Uracil | M05-2X/6-31G(d)a | −46.1 |
| Na+-kaolinite | Tetrahedral | Uracil | M05-2X/6-31G(d)a | −31.0 |
| Na+-kaolinite | Octahedral | Thymine | M05-2X/6-31G(d)a | −44.4 |
| Na+-kaolinite | Tetrahedral | Thymine | M05-2X/6-31G(d)a | −29.9 |
| Na+-kaolinite | Octahedral–water | Uracil | M05-2X/6-31G(d)a | −43.7 |
| Na+-kaolinite | Tetrahedral–water | Uracil | M05-2X/6-31G(d)a | −28.5 |
| Na+-kaolinite | Octahedral–water | Thymine | M05-2X/6-31G(d)a | −43.4 |
| Na+-kaolinite | Tetrahedral–water | Thymine | M05-2X/6-31G(d)a | −27.0 |