Theoretical Investigation of Interaction of 1-R-5-Mercaptotetrazoles with Silver and Palladium Particles.

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Title	Theoretical Investigation of Interaction of 1-R-5-Mercaptotetrazoles with Silver and Palladium Particles.
Authors	Matulis, V.E. Mazheika, A.S. Ivashkevich, O.A.
ORCID
Keywords	Anion nanoparticle 1-phenyl-5-mercaptotetrazolium
Type	Conference Papers
Date of Issue	2012
URI	http://essuir.sumdu.edu.ua/handle/123456789/35463
Publisher	Sumy State University
License	Copyright not evaluated
Citation	Matulis, V. E. Theoretical Investigation of Interaction of 1-R-5-Mercaptotetrazoles with Silver and Palladium Particles. / V. E. Matulis, A. S. Mazheika, O. A. Ivashkevich // Nanomaterials: Applications & Properties (NAP-2012) : 2-nd International conference, Alushta, the Crimea, September 17-22, 2012 / Edited by: A. Pogrebnjak. - Sumy : Sumy State University, 2012. - V. 1, No4. - 04FCNF03
Abstract	The molecular electrostatic potential (MESP) distribution for 1-R-5-mercaptotetrazolium anions, as well as total energy of complexes of 1-R-5-mercaptotetrazoliums ions with silver and palladium particles has been calculated using DFT approach. Based on the results of quantum-chemical calculations, coordination mode of the ligands under their binding with surfaces of nanoparticles was proposed. When you are citing the document, use the following link http://essuir.sumdu.edu.ua/handle/123456789/35463
Appears in Collections:	Наукові видання (ЕлІТ)