Table 1. Main Bond Distances (in Angstroms), Adsorption Energies (E_ads), and HOMO–LUMO Energy Gap (Δ_H–L, in electronvolts) for the PC/POPC Adsorbates on the (101)-(TiO₂)₈₂ (top) and (001)-(TiO₂)₁₄₃-(H₂O)₁₂ (bottom) NPs.

(101)-(TiO2)82
	PC-P1	PC-M1	PC-B1	PC-B2	POPC-B2	POPC-B3
Ti-O1P	3.68	1.98	2.15	2.19	2.14	2.15
Ti-O2P	5.14	4.04	2.17	2.13	2.15	2.18
Ti-O3C	6.03	5.27	4.09	2.37	2.17	2.36
Ti-O4C	3.45	3.30	5.03	2.27	2.29	2.18
P-O1P	1.48	1.55	1.51	1.52	1.51	1.51
P-O2P	1.50	1.47	1.51	1.51	1.52	1.52
C-O3C	1.22	1.21	1.21	1.23	1.22	1.23
C-O4C	1.22	1.23	1.21	1.22	1.23	1.22
Eads	–0.91	–2.43	–2.04	–3.46	–4.08	–5.59
ΔH-L	0.57	1.56	2.05	2.16	1.41	1.11

(001)-(TiO2)143-(H2O)12
	PC-P1	PC-M1	PC-B1	PC-B2	POPC-B2	POPC-B3
Ti-O1P	4.84	2.10	2.13	2.11	2.13	2.11
Ti-O2P	6.03	3.38	2.25	2.12	2.08	2.15
Ti-O3C	5.75	5.42	3.67	2.30	2.29	2.28
Ti-O4C	2.70	4.46	2.99	2.97	3.03	2.97
P-O1P	1.49	1.53	1.53	1.51	1.51	1.50
P-O2P	1.50	1.49	1.53	1.52	1.52	1.51
C-O3C	1.22	1.22	1.22	1.23	1.24	1.23
C-O4C	1.23	1.22	1.22	1.22	1.22	1.22
Eads	–0.72	–1.72	–2.22	–2.96	–3.21	–4.53
ΔH-L	0.31	2.18	1.98	2.22	1.41	1.93