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Title: Adsorbate-Induced Changes in Magnetic Interactions in Fe2(dobdc) with Adsorbed Hydrocarbon Molecules

Abstract

Metal–organic frameworks, which are a special case of coordination polymers, form a class of materials with numerous applications due to their high porosities and large internal surface areas and in some cases also due to paramagnetic metal ions. A family of such materials of general formula M2(dobdc) (where M is a divalent metal ion, and dobdc4– is 2,5-dioxido-1,4-benzenedicarboxylate) has attracted considerable attention for gas separation, catalysis, and magnetism. Here, in this work, we explore the magnetic properties of a member of this class, Fe2(dobdc), both in the activated form (bare MOF after solvent removal) and when hydrocarbons are bound to the open coordination sites of the metal. We report quantum mechanical electronic structure calculations using both cluster models and a periodic model, and we compare our results to previously reported theoretical studies. We find that hydrocarbon adsorption only mildly affects the isotropic couplings, but that the isotropic magnetic couplings obtained with hybrid exchange–correlation functionals for the cluster models were found to be in good agreement with the experimental values, and the ones obtained using local exchange–correlation functionals with empirical Coulomb and exchange integrals for the periodic models were also found to agree well with experiments. Furthermore, hybrid density functionals formore » cluster models and local density functionals with empirical Coulomb and exchange integrals for periodic models are both found to give good agreement with the experimental result that the adsorption of ethylene changes the magnetic ordering. We also used second-order n-electron valence state perturbation theory and contracted spin-orbit configuration interaction to study the role of adsorption on the crystal-field splitting of the quintet manifold and on the single-ion anisotropy of the iron center.« less

Authors:
 [1];  [2];  [1]
+ Show Author Affiliations
  1. Univ. of Minnesota, Minneapolis, MN (United States)
  2. Univ. of Minnesota, Minneapolis, MN (United States); Subatomic Physics and Associated Technologies (SUBATECH) (France); Univ. of Nantes (France); Centre National de la Recherche Scientifique-Mixed Organizations (CNRS-UMR) (France)
Publication Date:
Research Org.:
Univ. of Minnesota, Minneapolis, MN (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division (CSGB)
OSTI Identifier:
2311156
Grant/Contract Number:  
SC0008688; FG02-12ER16362
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Physical Chemistry. C
Additional Journal Information:
Journal Volume: 120; Journal Issue: 18; Journal ID: ISSN 1932-7447
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; adsorption; coordination polymers; isotropic magnetic couplings; metal– organic frameworks; quantum mechanical electronic structure calculations; single-ion magnetic anisotropy; validation; zero field splittings

Citation Formats

Verma, Pragya, Maurice, Rémi, and Truhlar, Donald G. Adsorbate-Induced Changes in Magnetic Interactions in Fe2(dobdc) with Adsorbed Hydrocarbon Molecules. United States: N. p., 2016. Web. doi:10.1021/acs.jpcc.6b03240.
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Verma, Pragya, Maurice, Rémi, & Truhlar, Donald G. Adsorbate-Induced Changes in Magnetic Interactions in Fe2(dobdc) with Adsorbed Hydrocarbon Molecules. United States. https://doi.org/10.1021/acs.jpcc.6b03240
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Verma, Pragya, Maurice, Rémi, and Truhlar, Donald G. Thu . "Adsorbate-Induced Changes in Magnetic Interactions in Fe2(dobdc) with Adsorbed Hydrocarbon Molecules". United States. https://doi.org/10.1021/acs.jpcc.6b03240. https://www.osti.gov/servlets/purl/2311156.
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@article{osti_2311156,
title = {Adsorbate-Induced Changes in Magnetic Interactions in Fe2(dobdc) with Adsorbed Hydrocarbon Molecules},
author = {Verma, Pragya and Maurice, Rémi and Truhlar, Donald G.},
abstractNote = {Metal–organic frameworks, which are a special case of coordination polymers, form a class of materials with numerous applications due to their high porosities and large internal surface areas and in some cases also due to paramagnetic metal ions. A family of such materials of general formula M2(dobdc) (where M is a divalent metal ion, and dobdc4– is 2,5-dioxido-1,4-benzenedicarboxylate) has attracted considerable attention for gas separation, catalysis, and magnetism. Here, in this work, we explore the magnetic properties of a member of this class, Fe2(dobdc), both in the activated form (bare MOF after solvent removal) and when hydrocarbons are bound to the open coordination sites of the metal. We report quantum mechanical electronic structure calculations using both cluster models and a periodic model, and we compare our results to previously reported theoretical studies. We find that hydrocarbon adsorption only mildly affects the isotropic couplings, but that the isotropic magnetic couplings obtained with hybrid exchange–correlation functionals for the cluster models were found to be in good agreement with the experimental values, and the ones obtained using local exchange–correlation functionals with empirical Coulomb and exchange integrals for the periodic models were also found to agree well with experiments. Furthermore, hybrid density functionals for cluster models and local density functionals with empirical Coulomb and exchange integrals for periodic models are both found to give good agreement with the experimental result that the adsorption of ethylene changes the magnetic ordering. We also used second-order n-electron valence state perturbation theory and contracted spin-orbit configuration interaction to study the role of adsorption on the crystal-field splitting of the quintet manifold and on the single-ion anisotropy of the iron center.},
doi = {10.1021/acs.jpcc.6b03240},
journal = {Journal of Physical Chemistry. C},
number = 18,
volume = 120,
place = {United States},
year = {Thu Apr 07 00:00:00 EDT 2016},
month = {Thu Apr 07 00:00:00 EDT 2016}
}
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