Table 1. Electronic properties (EHOMO,ELUMO, band gap (ΔE)), and BSSE-corrected adsorption energies of hydroxyl functionalized complexes in different configurations. (ΔE = ELUMO – EHOMO)a.
| Complex | E HOMO (in au) | E LUMO (in au) | ΔE (in au) | ΔE (in eV) | BSSE corr. | Uncorrected |
|---|---|---|---|---|---|---|
| E ads (kcal mol−1) | E ads (kcal mol−1) | |||||
| Pristine GQG (G) | −0.1898 | −0.0293 | 0.1605 | 4.4 | — | — |
| GN | −0.1725 | −0.0524 | 0.1201 | 3.3 | — | — |
| GB | −0.2183 | −0.1015 | 0.1168 | 3.2 | — | — |
| GNB | −0.18993 | −0.03959 | 0.1503 | 4.1 | — | — |
| GBN | −0.19045 | −0.02901 | 0.1614 | 4.4 | — | — |
| GNB_2 | −0.1622 | −0.0503 | 0.1119 | 3.0 | — | — |
| GBN_2 | −0.2354 | −0.1119 | 0.1235 | 3.4 | — | — |
| G-Gly | −0.1931 | −0.0330 | 0.1601 | 4.4 | −6.2 | −9.4 |
| G-Ser | −0.1926 | −0.0334 | 0.1593 | 4.3 | −5.4 | −9.0 |
| GN-Gly | −0.1773 | −0.0561 | 0.1211 | 3.3 | −8.4 | −12.2 |
| GN-Ser | −0.1740 | −0.0527 | 0.1214 | 3.3 | −7.6 | −11.3 |
| GB-Gly | −0.2186 | −0.0979 | 0.1208 | 3.3 | −7.9 | −12.4 |
| GB-Ser | −0.2255 | −0.1074 | 0.1181 | 3.2 | −7.7 | −11.6 |
| GBN-Gly | −0.18828 | −0.02503 | 0.1633 | 4.4 | −7.1 | −11.6 |
| GBN-Ser | −0.19356 | −0.0319 | 0.1617 | 4.4 | −6.1 | −9.8 |
| GNB-Gly | −0.18474 | −0.03626 | 0.1485 | 4.0 | −6.6 | −11.1 |
| GNB-Ser | −0.19059 | −0.04185 | 0.1487 | 4.0 | −6.7 | −10.9 |
| GNB_2-Gly | −0.1602 | −0.0460 | 0.1142 | 3.1 | −7.7 | −11.7 |
| GNB_2-Ser | −0.1675 | −0.0491 | 0.1184 | 3.2 | −10.3 | −15.0 |
| GBN_2-Gly | −0.24036 | −0.11451 | 0.1259 | 3.4 | −8.34 | −12.39 |
| GBN_2-Ser | −0.2448 | −0.1181 | 0.1267 | 3.4 | −10.1 | −14.4 |
a
The GBN and GBN_2 molecules differ in placing the dopant atoms, as do the GNB and GNB_2 molecules.