Computational Modelling of Molecular Nanomagnets

Buch | Softcover

XII, 499 Seiten

2024 | 2023
Springer International Publishing (Verlag)
978-3-031-31040-9 (ISBN)

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This book summarizes the state-of-the-art advances in the area of computational modelling of molecule-based magnets. Nowadays, various computational tools based on DFT, ab initio methods and other techniques are gaining attention in molecular nanomagnets and are successfully used to solve several outstanding problems in this area. This contributed volume discusses the theoretical foundation of the modelling of molecular magnets, starting from fitting the experimental magnetic data of very large molecules to the theory of pseudo-spin Hamiltonian approach and spin-phonon relaxations mechanisms, while it also presents examples of contemporary applications of both transition metal and lanthanide molecular magnets. In addition, the transport characteristics of molecules when placed at an interface and how these assemble on surfaces are also reviewed. This book is a great tool for researchers working in the fields of molecular magnetism and computational/theoretical chemistry and will also benefit graduate students specializing in physical-inorganic chemistry and molecular modelling.
Chapter 6 is available open access under a Creative Commons Attribution 4.0 International License via link.springer.com.

Prof. Gopalan Rajaraman is a Institute Chair Professor at the Department of Chemistry of the Indian Institute of Technology Bombay, Mumbai, India. His research focuses on modelling the magnetic properties of molecular magnets, using DFT and ab initio methods. Prof. Rajaraman has published more than 200 research articles in lanthanide magnets, {3d-4f} SMMs, transition metalsingle-ion magnets, polynuclear single molecule magnets etc. Recently his group is utilizing DFT and ab initio methods to predict robust SMMs based on coordination and endohedral fullerene molecules, many of which are proved by experiments.

Ab initio investigation of anisotropic magnetism and magnetization blocking in metal complexes.- Analytical derivations for the description of magnetic anisotropy in transition metal complexes.- Calculations of Magnetic Exchange in Multinuclear Compounds.- Exact diagonalization techniques for quantum spin systems.- Modeling magnetic properties of actinide complexes.- Spin-Phonon Relaxation in Magnetic Molecules: Theory, Predictions and Insights.- Ab initio Modelling of Lanthanide Based Molecular Magnets: Where to from Here?.- Molecular Magnets on Surfaces: in silico recipes for a successful marriage.- Theoretical Approaches for Electron Transport through Magnetic Molecules.

Erscheinungsdatum	30.08.2024
Reihe/Serie	Challenges and Advances in Computational Chemistry and Physics
Zusatzinfo	XII, 499 p. 181 illus., 172 illus. in color.
Verlagsort	Cham
Sprache	englisch
Maße	155 x 235 mm
Gewicht	768 g
Themenwelt	Naturwissenschaften ► Chemie ► Anorganische Chemie
Themenwelt	Technik ► Maschinenbau
Schlagworte	Magnetic Anisotropy of Lanthanides/Actinides • Molecules on surface • Single-ion Magnets • Single Molecule Magnets (SMMs) • Spin-transport of molecules • Theory of pseudo-spin Hamiltonian approach • Theory of spin-phonon coupling in molecular magnets
ISBN-10	3-031-31040-3 / 3031310403
ISBN-13	978-3-031-31040-9 / 9783031310409
Zustand	Neuware