Geometry Optimization and Charge Density Distribution of Single Layer of ZN-Based Metal-Organic Framework
- Авторы: Senkevich N.1, Vrubel I.1, Polozkov R.1, Shelykh I.1,2
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Учреждения:
- St. Petersburg National Research University of Information Technologies, Mechanics and Optics
- Science Institute
- Выпуск: Том 52, № 5 (2018)
- Страницы: 597-599
- Раздел: 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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Аннотация
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.
Об авторах
N. Senkevich
St. Petersburg National Research University of Information Technologies, Mechanics and Optics
Автор, ответственный за переписку.
Email: n.senkevich@metalab.ifmo.ru
Россия, St. Petersburg, 197101
I. Vrubel
St. Petersburg National Research University of Information Technologies, Mechanics and Optics
Email: n.senkevich@metalab.ifmo.ru
Россия, St. Petersburg, 197101
R. Polozkov
St. Petersburg National Research University of Information Technologies, Mechanics and Optics
Email: n.senkevich@metalab.ifmo.ru
Россия, St. Petersburg, 197101
I. Shelykh
St. Petersburg National Research University of Information Technologies, Mechanics and Optics; Science Institute
Email: n.senkevich@metalab.ifmo.ru
Россия, St. Petersburg, 197101; Reykjavik, IS-107