Journal
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
Volume 131, Issue 32, Pages 11498-11502Publisher
AMER CHEMICAL SOC
DOI: 10.1021/ja9031677
Keywords
-
Categories
Funding
- (fdp-magnets) project [ANR-07-JCJC-0045-01]
- Agence Nationale de la Recherche (ANR) [ANR-07-JCJC-0045] Funding Source: Agence Nationale de la Recherche (ANR)
Ask authors/readers for more resources
We report a comprehensive analysis of the hysteresis behavior in a series of well-characterized spin-crossover Fe(II) materials. On the basis of the available X-ray data and multireference CASSCF (complete active space self-consistent field) calculations, we show that the growth of the hysteresis loop is controlled by electrostatic contributions. These environment effects turn out to be deeply modified as the crystal structure changes along the spin transition. Our theoretical inspection demonstrates the synergy between weak bonds and electrostatic interactions in the growth of hysteresis behavior. Quantitatively, it is suggested that the electrostatic contributions significantly enhance the cooperativity factor while weak bonds are determinant in the structuration of the 3D networks. Our picture does not rely on any parametrization but uses the microscopic information to derive an expression for the cooperativity parameter. The calculated values are in very good agreement with the experimental observations. Such inspection can thus be carried out to anticipate the hysteresis behavior of this intriguing class of materials.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available