TY - JOUR
T1 - First principles approach to the electronic structure, magnetic anisotropy and spin relaxation in mononuclear 3d-transition metal single molecule magnets
AU - Atanasov, Mihail
AU - Aravena, Daniel
AU - Suturina, Elizaveta
AU - Bill, Eckhard
AU - Maganas, Dimitrios
AU - Neese, Frank
PY - 2015/4/15
Y1 - 2015/4/15
N2 - 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.
AB - 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.
KW - Ab initio calculations
KW - Ab initio ligand field
KW - Magnetic relaxation
KW - Magneto-structural correlations
KW - Single molecule magnets
KW - Transition metals
UR - http://www.scopus.com/inward/record.url?scp=85027935195&partnerID=8YFLogxK
U2 - 10.1016/j.ccr.2014.10.015
DO - 10.1016/j.ccr.2014.10.015
M3 - Review article
AN - SCOPUS:85027935195
SN - 0010-8545
VL - 289-290
SP - 177
EP - 214
JO - Coordination Chemistry Reviews
JF - Coordination Chemistry Reviews
IS - 1
ER -