Thermal hysteresis loop of the spin-state in nanoparticles of transition metal complexes: Monte Carlo simulations on an Ising-like model

2005 ◽  
pp. 3933 ◽  
Author(s):  
Tohru Kawamoto ◽  
Shuji Abe
Keyword(s):  
Monte Carlo ◽  
Transition Metal ◽  
Monte Carlo Simulations ◽  
Metal Complexes ◽  
Hysteresis Loop ◽  
Transition Metal Complexes ◽  
Spin State ◽  
Thermal Hysteresis ◽  
Thermal Hysteresis Loop

Study of switching in spin transition compounds within the mechanoelastic model with realistic parameters

2016 ◽  
Vol 18 (30) ◽  
pp. 20591-20599 ◽  
Author(s):  
Cristian Enachescu ◽  
Andreas Hauser
Keyword(s):  
Monte Carlo ◽  
Hysteresis Loop ◽  
Spin State ◽  
Thermal Hysteresis ◽  
Spin Transition ◽  
Metropolis Method ◽  
Thermal Hysteresis Loop

Thermal hysteresis loop calculated using the Monte Carlo Metropolis method and snapshots of the system just before percolation, showing clusters of the same spin state molecules near corners. Variation of the compression of the connecting spring while a molecule i flips from the LS to the HS state.

Quantum Monte Carlo study of porphyrin transition metal complexes

2008 ◽  
Vol 129 (8) ◽  
pp. 085103 ◽  
Author(s):  
Jun Koseki ◽  
Ryo Maezono ◽  
Masanori Tachikawa ◽  
M. D. Towler ◽  
R. J. Needs
Keyword(s):  
Monte Carlo ◽  
Transition Metal ◽  
Metal Complexes ◽  
Transition Metal Complexes ◽  
Quantum Monte Carlo ◽  
Monte Carlo Study

Bidirectional photo-switching of the spin state of iron(II) ions in a triazol based spin crossover complex within the thermal hysteresis loop

2009 ◽  
Vol 477 (1-3) ◽  
pp. 156-159 ◽  
Author(s):  
Nawel Ould Moussa ◽  
Denis Ostrovskii ◽  
Victor Martinez Garcia ◽  
Gábor Molnár ◽  
Koichiro Tanaka ◽  
...  
Keyword(s):  
Hysteresis Loop ◽  
Spin State ◽  
Spin Crossover ◽  
Thermal Hysteresis ◽  
Thermal Hysteresis Loop

scholarly journals Should External Heavy-Atom Effects be Expected in Transition Metal Complexes?

2018 ◽  
Author(s):  
Justin Lomont ◽  
Son Nguyen ◽  
Charles Harris
Keyword(s):  
Transition Metal ◽  
Metal Complexes ◽  
Transition Metal Complexes ◽  
Spin State ◽  
Computational Study ◽  
Heavy Atom ◽  
Minimum Energy ◽  
Free Energy Barrier ◽  
Heavy Atom Effect ◽  
Atom Effect

Spin state changes frequently play a key role in the reactivity of transition metal complexes. The rates of spin-forbidden reactions are mediated both by the free energy barrier connecting reactants and products, as well as the strength of spin-orbit coupling (SOC) between the relevant electronic states. Since the 1950’s, there have been numerous demonstrations of external heavy-atom effects on organic molecules, in which a heavy atom, not chemically bonded to the molecule undergoing a change in spin state, perturbs the strength of SOC via an intermolecular effect. However, the potential role of external heavy atom effects on the rates of reactions involving transition metal complexes remains almost entirely unexplored. We report a computational investigation into the changes in SOC that occur along a bimolecular reaction coordinate when an incoming atom coordinates to the prototypical triplet reaction intermediate Fe(CO)4. The calculated changes in SOC are compared for molecules containing atoms ranging in atomic number from Z = 8 to Z = 53 approaching the Fe center (ZFe =26). No evidence for an external heavy atom effect was found, and the changes in SOC with the approach of each incoming group were similar in magnitude. In fact, when taking into account the different minimum energy crossing point geometries for the different incoming groups, the opposite of an external heavy atom effect trend is predicted for this reaction. The results of this computational study suggest that external heavy atom effects are unlikely to have a significant effect on the rates of spin-forbidden reactions for transition metal complexes. <br>

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