Alternating stacks of neutral and ion-radical hydrocarbons. A feasible path to ferromagnetic materials?
文献信息
Anela Ivanova, Martin Baumgarten, Stoyan Karabunarliev, Nikolai Tyutyulkov
Models of mixed crystal stacks composed of alternating ion-radicals and neutral molecules have been studied computationally in order to gain more insight into the effective magnetic exchange interaction. The B3LYP/6-311G level has been used for DFT calculations and compared to AM1-CI results for sandwich-type monoradical dimers and biradical trimers. The isolated cation-radicals have also been characterised with respect to spin-density distribution. Effective ferromagnetic exchange through the spin-polarized spacer requires strong charge localisation on the radical units. If the parent neutral molecules of the ion-radical and the spacer have close values of the ionisation potential, the frontier molecular orbitals (MOs) of charged and neutral molecules mix. This mixing causes delocalisation of the unpaired electrons over the spacer, thus stabilising the singlet.
期刊推荐

Proceedings of the National Academy of Sciences of the United States of America

Molecular Pharmacology

Israel Journal of Chemistry

Journal of Physics and Chemistry of Solids

Russian Chemical Reviews

European Journal of Wood and Wood Products

Science Progress

Journal of Catalysis

Science

Helvetica Chimica Acta
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Physical Chemistry Chemical Physics

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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