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Information × Registration Number 2111U001338, Article popup.category Thesis Title popup.author popup.publication 01-01-2011 popup.source_user Сумський державний університет popup.source http://essuir.sumdu.edu.ua/handle/123456789/20545 popup.publisher Видавництво СумДУ Description This study investigates some aspects of interaction between 1 and 4 benzoquinone (BQ) and fluoro derivatives of 1, 4-BQ on surface of zinc oxide nanopatricles theoretically with using density functional method (B3LYP) and 6-31G as basis set. The significant quantities include HOMO, LUMO, chemistry potential, hardness and dipole moment have been computed and compared. The highest gap energy and the most hardness can be referred to the 1, 4- difluoro benzoquinone compared with two another derivatives, 2,5- and 2,6- difluoro benzoquinone. This interaction showed that these groups stabilize the rest of zinc oxide as blend. When you are citing the document, use the following link http://essuir.sumdu.edu.ua/handle/123456789/20545 popup.nrat_date 2025-05-12 Close