Table 2 Calculated physical describtors for PVA interaction with different MOs using DFT: B3LYP/6–31(d, p) model.

From: Advanced polymer-based humidity sensor for aerospace applications implementing ZnO-G: theoretical and experimental study

Parameters

PVA

PVA-MgO

PVA-Al2O3

PVA-SiO2

PVA-TiO2

PVA-Fe3O4

PVA-NiO

PVA-ZnO

PVA-ZrO2

IP

5.5074

4.5958

5.9762

6.4570

4.8211

5.4880

6.6086

6.4530

4.4725

EA

−1.4817

2.5748

5.0159

4.7196

2.3753

4.0409

5.0007

5.6595

1.9786

µ

−2.0129

−3.5853

−5.4961

−5.5883

−3.5982

−4.7645

−5.8047

−6.0563

−3.2256

χ

2.0129

3.5853

5.4961

5.5883

3.5982

4.7645

5.8047

6.0563

3.2256

η

3.4946

1.0105

0.4802

0.8687

1.2229

0.7236

0.8040

0.3968

1.2470

σ

0.2862

0.9896

2.0825

1.1511

0.8177

1.3820

1.2438

2.5202

0.8019

ΔNMax

−0.5760

−3.5480

−11.4454

−6.4329

−2.9424

−6.5844

−7.2198

−15.2629

−2.5867

ω

0.5797

6.3604

31.4526

17.9746

5.2936

15.6858

20.9543

46.2182

4.1718

ε

1.7250

0.1572

0.0318

0.0556

0.1889

0.0638

0.0477

0.0216

0.2397

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