N. Y. Senkevich, I. I. Vrubel, R. G. Polozkov, I. A. Shelykh, “Geometry optimization and charge density distribution of single layer of Zn-based metal-organic framework”, Fizika i Tekhnika Poluprovodnikov, 2018, Volume 52, Issue 5,Page 507

XXV International Symposium ''Nanostructures: Physics and Technology'', Saint Petersburg, June 26-30, 2017
Nanostructure Characterization

Geometry optimization and charge density distribution of single layer of Zn-based metal-organic framework

N. Y. Senkevich^a, I. I. Vrubel^a, R. G. Polozkov^a, I. A. Shelykh^ab

^a St. Petersburg National Research University of Information Technologies, Mechanics and Optics, 197101 St. Petersburg, Russia
^b Science Institute,University of Iceland, Dunhagi 3, IS-107 Reykjavik, Iceland

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 [Zn$_2$(TBAPy )(H$_2$O)$_2$ $\cdot$ 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.

Language: English