Improved Predictive Tools for Structural Properties of Metal-Organic Frameworks.

ABSTRACT: The accurate determination of structural parameters is necessary to understand the electronic and magnetic properties of metal-organic frameworks (MOFs) and is a first step toward accurate calculations of electronic structure and function for separations and catalysis. Theoretical structural determination of metal-organic frameworks is particularly challenging because they involve ionic, covalent, and noncovalent interactions, which must be treated in a balanced fashion. Here, we apply a diverse group of local exchange-correlation functionals (PBE, PBEsol, PBE-D2, PBE-D3, vdW-DF2, SOGGA, MN15-L, revM06-L, SCAN, and revTPSS) to a broad test set of MOFs to seek the most accurate functionals to study various structural aspects of porous solids, in particular to study lattice constants, unit c

SUBMITTER: Choudhuri I 

PROVIDER: S-EPMC7180546 | biostudies-literature | 2020 Mar

REPOSITORIES: biostudies-literature