Table 4.

Theoretical calculation of electronic properties at DFT/B3LYP/def2tzvp level.

Surface	HOMO/eV	LUMO/eV	Band gap/eV	%ΔE	EFL/eV	WF (Φ)	%ΔΦ	Qt	ΔN	%ΔN
Flutamide	−7.296	−2.790	4.506	–	−1.395	1.395	–	–	–	–
Al12N12	−5.775	−3.404	2.370	–	−1.702	1.702	–	–	–	–
Al12N12@Ni	−5.373	−2.381	2.996	20.89	−1.189	1.189	−43.145	–	–	–
Al12N12@Zn	−6.364	−2.418	3.946	39.94	−1.200	1.200	−41.833	–	–	–
Al12N12@Cu	−4.471	−2.367	2.050	−15.61	−1.183	1.183	−43.872	–	–	–
FLU@Cu–Al12N12	−3.823	−3.556	0.267	−667.79	−1.778	1.778	33.465	−1.265	−0.147	−14.716
FLU@Ni–Al12N12	−5.338	−3.142	2.196	−36.43	−1.571	1.571	24.316	−0.807	−0.456	−45.587
FLU@Zn–Al12N12	−5.661	−2.729	2.932	−34.58	−1.364	1.364	12.023	−1.863	0.194	19.361