Geometry Optimization and Charge Density Distribution of Single Layer of ZN-Based Metal-Organic Framework

N. Y. Senkevich; I. I. Vrubel; R. G. Polozkov; I. A. Shelykh

doi:10.1134/S1063782618050287

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
Affiliations:
1. St. Petersburg National Research University of Information Technologies, Mechanics and Optics
2. 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://journals.rcsi.science/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(TBAP_y)(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.

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Geometry Optimization and Charge Density Distribution of Single Layer of ZN-Based Metal-Organic Framework

Full Text

Abstract

About the authors

N. Y. Senkevich

I. I. Vrubel

R. G. Polozkov

I. A. Shelykh

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