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- W4323526874 abstract "In forecasting the properties of metal oxides, DFT modelling plays a distinctive function. The effect of nanometal oxides MOs such as CuO, OCu, ZnO, and OZn on biopolymers such as cellulose, chitosan, and sodium alginate was investigated. As a result, a model structure of two-unit organic polymers cellulose, chitosan, and sodium alginate is proposed, together with micro-MOs such as CuO, OCu, ZnO, and OZn. This effect was investigated using density functional theory (DFT) at B3LYP/LANL2DZ. The calculated HOMO–LUMO band gap energy (ΔE) and Total dipole moment (TDM) showed that nano-MOs influenced cellulose and chitosan, with TDM increasing and ΔE decreasing, while sodium alginate had a minor change with no effect. The electrostatic potential (ESP) of cellulose and chitosan was also calculated." @default.
- W4323526874 created "2023-03-09" @default.
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- W4323526874 date "2023-01-01" @default.
- W4323526874 modified "2023-09-28" @default.
- W4323526874 title "Theoretical Aspects of Nanometal Oxides" @default.
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- W4323526874 doi "https://doi.org/10.1007/978-981-19-9444-9_2" @default.
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