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Year 2019 Volume 17, Issue 2 |
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Issues/2019/vol. 17 /Issue 2 |
A. V. Zdeshchyts, R. M. Balabai
«Electronic Properties of a Hybrid Composite of Nanocellulose/Graphene-Like ZnO from Calculations on the Basis of the First Principles»
283–298 (2019)
PACS numbers: 61.48.-c, 71.15.Mb, 71.20.Tx, 73.61.Wp, 79.60.Jv, 81.05.U-, 81.07.Pr
Within the framework of the methods of the electron density functional and the ab initio pseudopotential, the spatial distributions of the valence electrons’ density, the electron density of states, the band gap, the valence band, the charge for the cellulose-based model composite structures under mechanical influences are calculated using the author program complex. As determined, a change in the band gap of CNC/g-ZnO composites under mechanical compression tends to decrease. A significant charge transfer within the composite is recorded; it leads to the initiation of spatial charge regions of different signs.
Key words: electron density functional method, ab initio pseudopotential, hybrid composites, nanocrystalline cellulose, graphene-like ZnO, electronic properties.
https://doi.org/10.15407/nnn.17.02.283
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