Screening for high-spin metal organic frameworks (MOFs): density functional theory study on DUT-8(M1,M2) (with Mi = V,…,Cu)
Author:
Affiliation:
1. TU Bergakademie Freiberg
2. Institute for Theoretical Physics
3. Germany
4. Technische Universität Dresden
5. Theoretical Chemistry
Abstract
We present a first principles study of low-spin (LS)/high-spin (HS) screening for 3d metal centers in the metal organic framework (MOF) DUT-8(Ni).
Publisher
Royal Society of Chemistry (RSC)
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://pubs.rsc.org/en/content/articlepdf/2016/CP/C5CP07662E
Reference39 articles.
1. MOF-like supramolecular network of Mn3 single-molecule magnets formed by extensive π–π stacking
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3. High-Pressure in Situ 129Xe NMR Spectroscopy and Computer Simulations of Breathing Transitions in the Metal–Organic Framework Ni2(2,6-ndc)2(dabco) (DUT-8(Ni))
4. Exceptional adsorption-induced cluster and network deformation in the flexible metal–organic framework DUT-8(Ni) observed by in situ X-ray diffraction and EXAFS
5. Electronic and magnetic properties of DUT-8(Ni)
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