A systematic study of influence of ligand substitutions on the electronic structure and magnetic properties of Mn4 single-molecule magnets

Literature Information

Publication Date 2008-11-11
DOI 10.1039/B806661B
Impact Factor 3.676
Authors

Shin-ichi Katayama


View Original

Abstract

We present a density-functional theory study of the influence of ligand substitutions on the geometric structure, electronic structure, and magnetic properties of Mn4 single-molecule magnets (SMMs), in order to investigate the role of ligands in controlling these features, as well as in developing new SMMs and single-chain magnets (SCMs). Our results show that the peripheral ligands play an important role in controlling the magnetic ground-state of Mn4 SMMs. A new model is proposed to explain the spin state of manganese ions in Mn4 molecules. This model shows that the saving energy from distortion, which can be controlled by peripheral-ligand substitutions, plays a crucial role in determining the spin state of manganese ions in Mn4 molecules. The mechanism of strong exchange couplings between manganese ions in Mn4 SMMs is revealed. The strength of exchange–couplings between manganese ions in Mn4 SMMs as a function of their charge and spin state can be also controlled by substituting peripheral-ligands. The results demonstrate the possibilities of developing new Mn4-based SMMs. In addition, strong spin polarizations on peripheral ligands containing sp2-hybridized carbon sites show that using ligands containing sp2-hybridized carbon sites can enhance exchange couplings between Mn4 building blocks to develop new SMMs and SCMs which operate at high temperatures.

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Contents list

Front/Back Matter

DOI: 10.1039/C6PY90106A

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Inside front cover

Cover

DOI: 10.1039/C6PY90088G

Back cover

Cover

DOI: 10.1039/C4PY90067G

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Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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