Probing the unpaired Fe spins across the spin crossover of a coordination polymer

Ekanayaka, Thilini K.; Kurz, Haymo; Dale, Ashley S.; Hao, Guanhua; Mosey, Aaron; Mishra, Esha; N’Diaye, Alpha T.; Cheng, Ruihua; Weber, Birgit; Dowben, Peter A.

doi:10.1039/d0ma00612b

Cited by 13 publications

(9 citation statements)

References 78 publications

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“…We have performed simulations have to determine what conditions lead to this domain structure. Previous studies [18,57] have successfully employed the Ising-like Hamiltonian to represent the spin crossover system:…”

Section: Monte Carlo Simulation Of the Domain Featurementioning

confidence: 99%

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Intermolecular interaction and cooperativity in an Fe(II) spin crossover molecular thin film system

Hao¹,

Dale²,

N’Diaye³

et al. 2022

J. Phys.: Condens. Matter

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Compact domain features have been observed in spin crossover [Fe{H2B(pz)2}2(bipy)] molecular thin film systems via soft X-ray absorption spectroscopy and photoemission electron microscopy. The domains are in a mixed spin state that in average corresponds to roughly 2/3 the high spin occupation of the pure high spin state. Monte Carlo simulations support the presence of intermolecular interactions that can be described in terms of an Ising model in which interactions beyond nearest-neighbors contributing to the formation of domain structures cannot be neglected. This suggests the presence of short-range order to permit interaction between molecules and would explain the formation of a spin state domain structure as the result of cooperative effects.

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Section: Monte Carlo Simulation Of the Domain Featurementioning

confidence: 99%

“…Cooperative effects are known to drive the hysteretic behavior (i.e. bistability) observed in thin film systems [9,[14][15][16][17][18][19][20][21][22][23][24][25][26][27][28][29][30][31][32].…”

Section: Introductionmentioning

confidence: 99%

Intermolecular interaction and cooperativity in an Fe(II) spin crossover molecular thin film system

Hao¹,

Dale²,

N’Diaye³

et al. 2022

J. Phys.: Condens. Matter

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“…1a), some popular non-invasive techniques like X-ray absorption spectroscopy and X-ray photoemission spectroscopy (XPS) have been employed to detect these transitions in the Fe(II) SCO complexes without the application of an external magnetic field. 6,[30][31][32][33][34][35][36][37][38][39][40][41] In this work, temperature-dependent XPS has been used to monitor the evolution of the Fe 2p and N 1s core-level photoemission spectra of the nanocrystals of 3D Hoffman-like {Fe( pz)[Pt(CN) 4 ]} (schematic shown in Fig. 1b) with temperature.…”

Section: Introductionmentioning

confidence: 99%

Is the surface of Hofmann-like spin-crossover {Fe(pz)[Pt(CN)₄]} the same as its bulk?

et al. 2023

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“…To try to explain and reproduce these switching phenomena from the LS to HS states, researchers have proposed different models, some of which are based on Ising-like [30][31][32][33][34][35] , mechano-elastic [36] , and electroelastic [37] models, on which switchable core-shell SCO nanoparticles have been investigated in details [38,39] .…”

Section: Introductionmentioning

confidence: 99%

“…In this work, we discuss and compare the results obtained by these two methods. Experimental results on the effect of the surface or the substrate have been reported [35,40,41] .…”

Section: Introductionmentioning

confidence: 99%

A comparative study between Monte Carlo entropic sampling method and local mean field investigations of thermal properties of spin-crossover nanoparticles based on Ising-like model

Linares,

Cazelles,

Richard Dahoo

et al. 2023

Chemical Synthesis

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The thermally induced transitions between low-spin (LS) and high-spin (HS) configurations of spin-crossover (SCO) nanoparticles are simulated, focusing on the effects of localized surface and bulk interactions on the average magnetization of 2D square lattices. The thermal behaviors and hysteresis cycles are investigated within the framework of the Ising model Hamiltonian and are conducted following two approaches: local mean field approximation (LMFA) and Monte Carlo entropic sampling (MCES) techniques. The results obtained by these two methods are compared for the two square lattice sizes, 6 $$ \times $$ 6 and 7 $$ \times $$ 7. Thus, when the bulk-surface interaction term is set to zero, the two approaches lead to identical values of the surface and bulk transition temperatures separated by a long intermediate plateau in both cases. Although hysteresis curves exhibit a similar shape, LMFA shows slightly larger widths $$ \Delta T $$ than MCES. On increasing bulk-surface interaction term, the two methods lead to different shifts in equilibrium temperature values for both bulk and surface components, respectively, to lower and higher values by MCES. In general, it is found that LMFA shifts surface equilibrium temperature differently to lower values and enhances the hysteresis effect, particularly for surface molecules. On the other hand, for the 7 $$ \times $$ 7 square lattice, the equilibrium temperatures are slightly higher by 1.5% and 3.2% for bulk and surface molecules, respectively, with a narrower hysteresis width in the surface. Moreover, with the MCES method, an abrupt transition instead of a hysteresis transition is calculated for surface molecules ($$ \Delta T_{surf}^{MCES}=0 $$ K).

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Probing the unpaired Fe spins across the spin crossover of a coordination polymer

Abstract: For the spin crossover coordination polymer [Fe(L1)(bipy)]n (where L1 is a N2O22− coordinating Schiff base-like ligand bearing a phenazine fluorophore and bipy = 4,4′-bipyridine), there is compelling additional evidence of a spin state transition.

Cited by 13 publications

References 78 publications

Intermolecular interaction and cooperativity in an Fe(II) spin crossover molecular thin film system

Intermolecular interaction and cooperativity in an Fe(II) spin crossover molecular thin film system

Is the surface of Hofmann-like spin-crossover {Fe(pz)[Pt(CN)₄]} the same as its bulk?

A comparative study between Monte Carlo entropic sampling method and local mean field investigations of thermal properties of spin-crossover nanoparticles based on Ising-like model

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Probing the unpaired Fe spins across the spin crossover of a coordination polymer

Abstract: For the spin crossover coordination polymer [Fe(L1)(bipy)]n (where L1 is a N2O22− coordinating Schiff base-like ligand bearing a phenazine fluorophore and bipy = 4,4′-bipyridine), there is compelling additional evidence of a spin state transition.

Cited by 13 publications

References 78 publications

Intermolecular interaction and cooperativity in an Fe(II) spin crossover molecular thin film system

Intermolecular interaction and cooperativity in an Fe(II) spin crossover molecular thin film system

Is the surface of Hofmann-like spin-crossover {Fe(pz)[Pt(CN)4]} the same as its bulk?

A comparative study between Monte Carlo entropic sampling method and local mean field investigations of thermal properties of spin-crossover nanoparticles based on Ising-like model

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Is the surface of Hofmann-like spin-crossover {Fe(pz)[Pt(CN)₄]} the same as its bulk?