Table 1 Calculated physical describtors for PEO interaction with different metal oxides using DFT:B3LYP/6–31(d,p) model.
Parameters | PEO | PEO/MgO | PEO/SiO2 | PEO/TiO2 | PEO/NiO | PEO/CuO | PEO/ZnO | PEO/ZrO2 |
|---|---|---|---|---|---|---|---|---|
TDM | 0.000 | 14.100 | 11.822 | 16.597 | 10.035 | 10.482 | 11.607 | 15.939 |
∆E | 8.632 | 02.106 | 02.642 | 03.188 | 01.828 | 00.422 | 01.433 | 03.103 |
EHOMO | − 6.485 | − 05.217 | − 07.421 | − 05.762 | − 07.328 | − 06.946 | − 07.396 | − 04.744 |
ELUMO | 2.147 | − 03.111 | − 04.780 | − 02.574 | − 05.501 | − 06.524 | − 05.963 | − 01.641 |
IP =—EHOMO | 6.485 | 05.217 | 07.421 | 05.762 | 07.328 | 06.946 | 07.396 | 04.744 |
EA =—ELUMO | − 2.147 | 03.111 | 04.780 | 02.574 | 05.501 | 06.524 | 05.963 | 01.641 |
χ = (IP + EA)/2 | 2.169 | 04.164 | 06.101 | 04.168 | 06.415 | 06.735 | 06.680 | 03.193 |
η = (IP—EA)/2 | 4.316 | 00.527 | 01.321 | 01.594 | 00.914 | 00.106 | 00.717 | 01.552 |
σ = 1/ η | 0.232 | 01.899 | 00.757 | 00.627 | 01.094 | 09.434 | 01.395 | 00.644 |
ω = μ2/2η | 0.545 | 16.450 | 14.089 | 05.449 | 22.512 | 213.963 | 31.558 | 03.285 |
ε = 1/ ω | 1.835 | 00.061 | 00.071 | 00.184 | 00.044 | 00.005 | 00.032 | 00.304 |
