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Calculated HOMO energy (EH), LUMO energy (EL), HOMO–LUMO energy gap (Eg), Fermi level energy (EF) and work function (ϕ) in aqueous phase.
| Structure | EH | EL | Eg | EF | Φ |
|---|---|---|---|---|---|
| Tyramine | − 6.07 | − 0.49 | 5.58 | − 3.28 | 3.28 |
| AgNPs | − 4.45 | − 1.68 | 2.77 | − 3.06 | 3.06 |
| AgNPs@tyramine-1 | − 4.29 | − 1.57 | 2.72 | − 2.93 | 2.93 |
All data are in eV.
