Improved Predictive Tools for Structural Properties of Metal–Organic Frameworks

Choudhuri, Indrani; Truhlar, Donald

doi:10.3390/molecules25071552

Title: Improved Predictive Tools for Structural Properties of Metal–Organic Frameworks

Journal Article · Sat Mar 28 00:00:00 EDT 2020 · Molecules

DOI:https://doi.org/10.3390/molecules25071552· OSTI ID:1761191

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Univ. of Minnesota, Minneapolis, MN (United States)

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 cell volume, two types of pore size characteristics, bond lengths, bond angles, and torsional angles). The recently developed meta functionals revM06-L and SCAN, without adding any molecular mechanics terms, are able to predict more accurate structures than previously recommended functionals, both those without molecular mechanics terms (PBE, PBEsol, vdW-DF2, and revTPSS) and those with them (PBE-D2 and PBE-D3). To provide a broader test, these two functionals are also tested for lattice constants and band gaps of unary, binary, and ternary semiconductors.

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Research Organization:: Univ. of Minnesota, Minneapolis, MN (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division

Grant/Contract Number:: SC0008688; FG02-17ER16362

OSTI ID:: 1761191

Journal Information:: Molecules, Vol. 25, Issue 7; ISSN 1420-3049

Publisher:: MDPICopyright Statement

Country of Publication:: United States

Language:: English

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36 MATERIALS SCIENCE
Density functional theory
metal-organic frameworks
structural properties
lattice constant
pore sizes
bond lengths
bond angles

Title: Improved Predictive Tools for Structural Properties of Metal–Organic Frameworks

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