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Issue 11, 2016
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Screening for high-spin metal organic frameworks (MOFs): density functional theory study on DUT-8(M1,M2) (with Mi = V,…,Cu)

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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). Various density functional theory (DFT) codes have been used to evaluate numerical and DFT related errors. We compare highly accurate all-electron implementations with the widely used plane wave approach. We present electronically and magnetically stable DUT-8(Ni) HS secondary building units (SBUs). In this work we show how to tune the magnetic and electronic properties of the original SBU only by changing the metal centers.

Graphical abstract: Screening for high-spin metal organic frameworks (MOFs): density functional theory study on DUT-8(M1,M2) (with Mi = V,…,Cu)

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Article information


Submitted
11 Dec 2015
Accepted
12 Feb 2016
First published
19 Feb 2016

This article is Open Access

Phys. Chem. Chem. Phys., 2016,18, 8075-8080
Article type
Paper

Screening for high-spin metal organic frameworks (MOFs): density functional theory study on DUT-8(M1,M2) (with Mi = V,…,Cu)

S. Schwalbe, K. Trepte, G. Seifert and J. Kortus, Phys. Chem. Chem. Phys., 2016, 18, 8075
DOI: 10.1039/C5CP07662E

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