Peeples, Craig A;
Cetinkaya, Ahmet;
Tholen, Patrik;
Schmitt, Franz-Josef;
Zorlu, Yunus;
Yu, Kai Bin;
Yazaydin, Ozgur;
... Yucesan, Andog; + view all
(2022)
Coordination-Induced Band Gap Reduction in a Metal-Organic Framework.
Chemistry – A European Journal
, 28
(8)
, Article e202104041. 10.1002/chem.202104041.
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Abstract
Herein, we report on the synthesis of a microporous, three-dimensional phosphonate metal-organic framework (MOF) with the composition Cu3 (H5 -MTPPA)2 ⋅ 2 NMP (H8 -MTPPA=methane tetra-p-phenylphosphonic acid and NMP=N-methyl-2-pyrrolidone). This MOF, termed TUB1, has a unique one-dimensional inorganic building unit composed of square planar and distorted trigonal bipyramidal copper atoms. It possesses a (calculated) BET surface area of 766.2 m2 /g after removal of the solvents from the voids. The Tauc plot for TUB1 yields indirect and direct band gaps of 2.4 eV and 2.7 eV, respectively. DFT calculations reveal the existence of two spin-dependent gaps of 2.60 eV and 0.48 eV for the alpha and beta spins, respectively, with the lowest unoccupied crystal orbital for both gaps predominantly residing on the square planar copper atoms. The projected density of states suggests that the presence of the square planar copper atoms reduces the overall band gap of TUB1, as the beta-gap for the trigonal bipyramidal copper atoms is 3.72 eV.
| Type: | Article |
|---|---|
| Title: | Coordination-Induced Band Gap Reduction in a Metal-Organic Framework |
| Location: | Germany |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1002/chem.202104041 |
| Publisher version: | https://doi.org/10.1002/chem.202104041 |
| Language: | English |
| Additional information: | © 2021 The Authors. Chemistry - A European Journal published by Wiley-VCH GmbH. This is an open access article under the terms of the Creative Commons Attribution-NonCommercial-NoDerivs License, which permits use and distribution in any medium, provided the original work is properly cited, the use is non-commercial and no modifications or adaptations are made. |
| Keywords: | Density of States; Ligand Design; Metal–Organic Framework (MOF); Solvothermal Synthesis; Surface Area |
| UCL classification: | UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Engineering Science UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Engineering Science > Dept of Chemical Engineering UCL > Provost and Vice Provost Offices > UCL BEAMS UCL |
| URI: | https://discovery.ucl.ac.uk/id/eprint/10145529 |
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