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

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 [Zn 2 (TBAP y )(H 2 O) 2 · 3.5DEF] n (MOF-Zn). Infinite monolayer composed of the unit cell of the MOF-Zn was considered. Gro...

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Bibliographic Details
Published in:Semiconductors (Woodbury, N.Y.) N.Y.), 2018-05, Vol.52 (5), p.597-599
Main Authors: Senkevich, N. Y., Vrubel, I. I., Polozkov, R. G., Shelykh, I. A.
Format: Article
Language:English
Subjects:
2017. Nanostructure Characterization
CHARGE DENSITY
Charge distribution
Crystal structure
Density distribution
DENSITY FUNCTIONAL METHOD
Density functional theory
ELECTRONIC STRUCTURE
GEOMETRY
GROUND STATES
June 26–30
Magnetic Materials
Magnetism
MATERIALS SCIENCE
Metal-organic frameworks
Metals (Materials)
ORGANOMETALLIC COMPOUNDS
Physics
Physics and Astronomy
Russia
Saint Petersburg
XXV International Symposium “Nanostructures: Physics and Technology”
ZINC
Zinc compounds
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Summary: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 [Zn 2 (TBAP y )(H 2 O) 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.
ISSN:1063-7826
1090-6479
DOI:10.1134/S1063782618050287