Table 3. E HOMO, E LUMO, ΔE, and adsorption energies of amino acid adsorption on hydroxyl functionalized and doped complexes (ΔE = ELUMO – EHOMO).
| Complex | E HOMO (au) | E LUMO (au) | ΔE (au) | ΔE (eV) | BSSE corrected adsorption energy (kcal mol−1) | Uncorrected assorption energy (kcal mol−1) |
|---|---|---|---|---|---|---|
| GOH | −0.2329 | −0.0575 | 0.1753 | 4.8 | — | — |
| GB-OH | −0.2209 | −0.0514 | 0.1694 | 4.6 | — | — |
| GN-OH | −0.1677 | −0.0416 | 0.126 | 3.4 | — | — |
| GBN-OH | −0.2221 | −0.05 | 0.1721 | 4.7 | — | — |
| GNB-OH | −0.2409 | −0.0608 | 0.1802 | 4.9 | — | — |
| GBN(2)-OH | −0.2272 | −0.0463 | 0.1808 | 4.9 | — | — |
| GNB(2)-OH | −0.2448 | −0.0576 | 0.1872 | 5.1 | — | — |
| GB-OH-Gly | −0.2168 | −0.0499 | 0.1668 | 4.5 | −16.5 | −23.1 |
| GNB-OH-Gly | −0.23951 | −0.0595 | 0.18 | 4.9 | −16.4 | −22.9 |
| GNB(2)-OH-Gly | −0.24707 | −0.06068 | 0.1864 | 5.1 | −13.8 | −19.4 |
| GBN(2)-OH-Gly | −0.2267 | −0.0475 | 0.1793 | 4.9 | −14.4 | −20.8 |
| GBN-OH-Gly | −0.2229 | −0.05 | 0.1728 | 4.7 | −15.1 | −21.6 |
| GN-OH-Gly | −0.1672 | −0.0382 | 0.1289 | 3.5 | −13.6 | −20.0 |
| GB-OH-Ser | −0.224 | −0.0543 | 0.1697 | 4.6 | −15.0 | −20.9 |
| GBN(2)-OH-Ser | −0.2293 | −0.0499 | 0.1795 | 4.9 | −14.2 | −20.1 |
| GBN-OH-Ser | −0.2252 | −0.0526 | 0.1727 | 4.7 | −14.3 | −20.2 |
| GN-OH-Ser | −0.1703 | −0.0426 | 0.1277 | 3.5 | −11.6 | −16.5 |
| GNB(2)-OH-Ser | −0.2454 | −0.0583 | 0.1871 | 5.1 | −15.2 | −21.3 |
| GNB-OH-Ser | −0.2428 | −0.0631 | 0.1798 | 4.9 | −15.0 | −20.9 |