Email this article Geometry Optimization and Charge Density Distribution of Single Layer of ZN-Based Metal-Organic Framework
- Authors: Senkevich N.Y.1, Vrubel I.I.1, Polozkov R.G.1, Shelykh I.A.1,2
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Affiliations:
- St. Petersburg National Research University of Information Technologies, Mechanics and Optics
- Science Institute
- Issue: Vol 52, No 5 (2018)
- Pages: 597-599
- Section: XXV International Symposium “Nanostructures: Physics and Technology”, Saint Petersburg, Russia, June 26–30, 2017. Nanostructure Characterization
- URL: https://bakhtiniada.ru/1063-7826/article/view/203109
- DOI: https://doi.org/10.1134/S1063782618050287
- ID: 203109
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Abstract
The set of theoretical approaches were used to obtain the optimized geometries, electronic structure and charge density of single layer of metal-organic framework based on Zn [Zn2(TBAPy)(H2O)2 · 3.5DEF]n (MOF-Zn). Infinite monolayer composed of the unit cell of the MOF-Zn was considered. Ground state properties were researched using density functional theory with BLYP and PBE exchange-correlation functionals. The influence of the type of these approaches on the spatial structure and charge density was discussed.
About the authors
N. Y. Senkevich
St. Petersburg National Research University of Information Technologies, Mechanics and Optics
Author for correspondence.
Email: n.senkevich@metalab.ifmo.ru
Russian Federation, St. Petersburg, 197101
I. I. Vrubel
St. Petersburg National Research University of Information Technologies, Mechanics and Optics
Email: n.senkevich@metalab.ifmo.ru
Russian Federation, St. Petersburg, 197101
R. G. Polozkov
St. Petersburg National Research University of Information Technologies, Mechanics and Optics
Email: n.senkevich@metalab.ifmo.ru
Russian Federation, St. Petersburg, 197101
I. A. Shelykh
St. Petersburg National Research University of Information Technologies, Mechanics and Optics; Science Institute
Email: n.senkevich@metalab.ifmo.ru
Russian Federation, St. Petersburg, 197101; Reykjavik, IS-107
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