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

N. Y. Senkevich | Zendy; Ivan I. Vrubel | Zendy; Roman G. Polozkov | Zendy; I. A. Shelykh | Zendy

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

Author(s) -

N. Y. Senkevich,

Ivan I. Vrubel,

Roman G. Polozkov,

I. A. Shelykh

Publication year - 2018

Publication title -

физика и техника полупроводников

Language(s) - English

Resource type - Journals

eISSN - 1726-7315

pISSN - 0015-3222

DOI - 10.21883/ftp.2018.05.45851.40

Subject(s) - charge density , density functional theory , charge (physics) , metal , materials science , layer (electronics) , metal organic framework , monolayer , ground state , chemistry , computational chemistry , nanotechnology , atomic physics , physics , metallurgy , quantum mechanics , adsorption

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_2O)_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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