Theoretical and computational aspects of magnetic organic molecules
著者
書誌事項
Theoretical and computational aspects of magnetic organic molecules
Imperial College Press, c2014
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注記
Includes bibliographical references and index
内容説明・目次
内容説明
Organic materials with extraordinary magnetic properties promise a wide range of light, flexible, and inexpensive alternatives to familiar metal-based magnets. Individual organic molecules with high magnetic moments will be the foundation for design and fabrication of these materials.This book provides a systematic understanding of the structure and properties of organic magnetic molecules. After a summary of the phenomenon of magnetism at the molecular level, it presents a survey of the challenges to theoretical description and evaluation of the magnetic character of open-shell molecules, and an overview of recently developed methods and their successes and shortfalls. Several fields of application, including very strong organic molecular magnets and photo-magnetic switches, are surveyed. Finally, discussions on metal-based materials and simultaneously semiconducting and ferromagnetic extended systems and solids point the way toward future advances.The reader will find a comprehensive discourse on current understanding of magnetic molecules, a thorough survey of computational methods of characterizing known and imagined molecules, simple rules for design of larger magnetic systems, and a guide to opportunities for progress toward organic magnets.
目次
- Introduction to Magnetism
- Organic Molecules, Radicals and Spin States
- Theoretical Methodologies
- Molecular Orbital Description of Magnetic Organic Systems
- Qualitative Guides to Preferred Spin States: The Spin Alternation Rule
- Quantum Chemical Calculations: Structural Trends
- Highly Magnetic Systems
- Photo-Magnetic Switches
- Theory of Spin Hamiltonians: Magnetic Coupling in Transition Metal Complexes
- Computational Studies of Inorganic Clusters and Solid Systems
- New Horizons in Molecular Magnetic Materials.
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