Theoretical study of 1 and 4 benzoquinone and difluoro derivatives of benzoquinone on zinc oxide nano particles by dft method

Mohsen, Oftadeh; Bahman, Barati

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Title	Theoretical study of 1 and 4 benzoquinone and difluoro derivatives of benzoquinone on zinc oxide nano particles by dft method
Authors	Mohsen, Oftadeh Bahman, Barati
ORCID
Keywords	gap energy энергетическая щель енергетична щілина
Type	Conference Papers
Date of Issue	2011
URI	http://essuir.sumdu.edu.ua/handle/123456789/20545
Publisher	Видавництво СумДУ
License	Copyright not evaluated
Citation	Mohsen, Oftadeh Theoretical study of 1 and 4 benzoquinone and difluoro derivatives of benzoquinone on zinc oxide nano particles by dft method [Текст] / O. Mohsen, B. Bahman // Nanomaterials: applications & properties. Proceedings : 1-st International conference, Alushta, Crimea, 27-30 Semptember 2011 / Edited by: A. Pogrebnjak, T. Lyutyy, S. Protsenko. — Sumy : Sumy State University, 2011. — V.1, P.ІІ. — C. 284-287.
Abstract	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
Appears in Collections:	Наукові видання (ЕлІТ)