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Journal of Chemistry
/
2020
/
Article
/
Tab 3
/
Research Article
Zinc-Doped Boron Phosphide Nanocluster as Efficient Sensor for SO
2
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-SO
2
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-SO
2
(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-SO
2
(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-SO
2
(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-SO
2
(N4)
6.43
3.94
1.25
−5.19
0.40
10.78