کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
7748017 1498729 2015 38 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
First principles approach to the electronic structure, magnetic anisotropy and spin relaxation in mononuclear 3d-transition metal single molecule magnets
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی معدنی
پیش نمایش صفحه اول مقاله
First principles approach to the electronic structure, magnetic anisotropy and spin relaxation in mononuclear 3d-transition metal single molecule magnets
چکیده انگلیسی
In this review, a self-contained (although brief) introduction to electronic structure calculations for single molecule magnet (SMM) properties is provided in conjunction with several contemporary case studies on diverse mononuclear 3d-transition metal complexes. The adequacy of density functional and wavefunction based theories for the prediction and interpretation of magnetic properties is addressed. Furthermore, the connection between calculations and experimental properties is discussed in some detail, in particular with respect to the derivation of spin-Hamiltonian parameters. In addition, we present an outline of the most important features of the most commonly employed quasi-classical spin relaxation model. The presented case studies include Fe, Co and Ni complexes with orbitally degenerate and non-degenerate ground states. The focus is on establishing magneto-structural correlations on both, a qualitative and quantitative level.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Coordination Chemistry Reviews - Volumes 289–290, 15 April 2015, Pages 177-214
نویسندگان
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