Open AccessGeometry optimization and charge density distribution of single layer of Zn-based metal-organic framework
Author(s) -
N. Y. Senkevich,
Ivan I. Vrubel,
R. G. Polozkov,
I. A. Shelykh
Publication year - 2018
Publication title -
fizika i tehnika poluprovodnikov
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.