Please use this identifier to cite or link to this item: https://hdl.handle.net/11147/7885
Title: Future applications of artificially-synthesized organic molecules containing transition-metal atoms
Authors: Mayda, Selma
Kandemir, Zafer
Bulut, Nejat
Mayda, Selma
Kandemir, Zafer
Bulut, Nejat
Keywords: Haldane-Anderson model
Impurity bound state
Metalloenzymes
Metalloproteins
Quantum monte carlo
Strongly interacting electrons
Issue Date: 2018
Publisher: Elsevier Ltd.
Abstract: Artificially-synthesized organic molecules which contain transition-metal atoms offer new possibilities for applications in the electronics, pharmaceutical, and chemical industries. Hence, developing an understanding of the electronic properties of this kind of organic molecules is important. With this purpose, here we study the electronic properties of metalloproteins, metalloenzymes, and Ru-based dye molecules as examples for this kind of organic molecules. In particular, we perform combined Hartree-Fock (HF) and quantum Monte Carlo (HF+QMC) calculations, as well as combined density functional theory (DFT) and QMC (DFT+QMC) calculations to study the electronic properties of these molecules. Our results show that new electronic states named as impurity bound states (IBS) form in metalloproteins, metalloenzymes, and Ru-based dye molecules. We show that the electron occupancy of IBS is critically important in determining the low-energy electronic properties of these molecules. In this respect, the IBS may play a central role in developing new applications based on artificially-synthesized organic molecules containing transition-metal atoms. © 2018 Elsevier Inc. All rights reserved.
URI: https://doi.org/10.1016/B978-0-12-813351-4.00024-9
https://hdl.handle.net/11147/7885
ISBN: 9780128133514; 9780128133521
Appears in Collections:Scopus İndeksli Yayınlar Koleksiyonu / Scopus Indexed Publications Collection

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