Zinc-Doped Boron Phosphide Nanocluster as Efficient Sensor for SO₂

Table 3

The ionization potential (I), electron affinity (A), chemical hardness (), chemical potential (), softness (S), and electrophilicity () for different systems.

Systems	I	A	η	μ	S	ω
Zn	6.10	0.55	2.78	−3.33	0.18	1.99
BP	6.83	3.13	1.06	−4.66	0.47	6.79
BP-SO2	6.21	4.20	1.01	−5.21	0.50	13.46
Zn-BP (M1)	6.33	2.99	1.67	−4.66	0.30	6.51
Zn-BP-SO2 (N1)	5.90	4.75	0.58	−5.33	0.87	24.52
Zn-BP (M2)	6.25	3.16	1.55	−4.71	0.32	7.16
Zn-BP-SO2 (N2)	6.35	3.84	1.26	−5.10	0.40	10.32
Zn-BP (M3)	5.92	2.99	1.47	−4.46	0.34	6.77
Zn-BP-SO2 (N3)	5.47	4.18	0.65	−4.83	0.78	17.95
Zn-BP (M4)	5.57	3.17	1.20	−4.73	0.42	7.96
Zn-BP-SO2 (N4)	6.43	3.94	1.25	−5.19	0.40	10.78