Geometry Optimization and Charge Density Distribution of Single Layer of ZN-Based Metal-Organic Framework

详细

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(TBAP_y)(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.