Table 2.

Calculated HOMO energy (E_H), LUMO energy (E_L), HOMO–LUMO energy gap (E_g), Fermi level energy (E_F) and work function (ϕ). All data are in eV.

Structure	EH	EL	Eg	EF	Φ
Tyramine	− 5.80	− 0.34	5.46	− 3.07	3.07
AgNPs	− 5.23	− 2.54	2.69	− 3.88	3.88
AgNPs@tyramine-1	− 4.59	− 2.06	2.53	− 3.32	3.32
AgNPs@tyramine-2	− 4.79	− 2.17	2.62	− 3.48	3.48
AgNPs@tyramine-3	− 5.21	− 2.50	2.71	− 3.85	3.85
AgNPs@tyramine-4	− 5.07	− 2.23	2.84	− 3.65	3.65
AgNPs@tyramine-5	− 5.36	− 2.60	2.76	− 3.98	3.98