Spin maximization: switching of the usual S = 11 state of Mn(II)4Mn(III)3 disklike complexes to the maximum S = 16 |
| |
Authors: | Stamatatos Theocharis C Poole Katye M Foguet-Albiol Dolos Abboud Khalil A O'Brien Ted A Christou George |
| |
Institution: | Department of Chemistry, University of Florida, Gainesville, Florida 32611-7200, USA. |
| |
Abstract: | The S = 11 ground states of the Mn 7 family of mixed-valence complexes with a metal-centered hexagonal topology have been found by density functional theory calculations to arise by spin frustration involving small differences in the magnitudes of the two weakest interactions controlling the alignment of the central spin. Targeted structural perturbation has allowed a complex with the central spin flipped to be discovered, which thus possesses the maximum S = 16 ground state. |
| |
Keywords: | |
本文献已被 PubMed 等数据库收录! |
|