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$_2$(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.