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Crystallisation in a two-dimensional granular system at constant temperature.

ABSTRACT: We study the crystallisation processes occurring in a nonvibrating two-dimensional magnetic granular system at various fixed values of the effective temperature. In this system, the energy loss due to dissipative effects is compensated by the continuous energy input coming into the system from a sinusoidal magnetic field. When this balance leads to high values of the effective temperature, no aggregates are formed, because particles' kinetic energy prevents them from aggregating. For lower effective temperatures, formation of small aggregates is observed. The smaller the values of the applied field's amplitude, the larger the number of these disordered aggregates. One also observes that when clusters form at a given effective temperature, the average effective diffusion coefficient decreases as time increases. For medium values of the effective temperature, formation of small crystals is observed. We find that the sixth bond-orientational order parameter and the number of bonds, when considering more than two, are very sensitive for exhibiting the order in the system, even when crystals are still very small.

SUBMITTER: Ledesma-Motolinia M

PROVIDER: S-EPMC8368199 | biostudies-literature |

REPOSITORIES: biostudies-literature

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Project description:We use first-principles calculations to show that the square symmetry of two-dimensional (2D) metal-organic frameworks (MOFs) made from octaamino-substituted phthalocyanines and square planar Ni2+ ions, which enable strong conjugation of π electrons, has a critical impact on the magnetic properties of the lattice. In particular, we predict the unexpected emergence of a rare high-temperature ferromagnetic half-metallic ground state in one case. Among charge neutral MOFs made from (2,3,9,10,16,17,23,24)-octaiminophthalocyanine (OIPc) metallated with divalent first-row transition metal ions (M-OIPc; M = Cr2+, Mn2+, Fe2+, Co2+, Ni2+, Cu2+, Zn2+) and connected through square planar Ni-bisphenylenediimine moieties, NiMn-OIPc exhibits a half-metallic and ferromagnetic ground state with a large exchange energy resulting from the unique strong hybridization between the d/π orbitals of Mn, the Pc ring, and the Ni-bisphenylenediimine nodes. Notably, we show that for NiMn-OIPc there is a considerable difference between the ferromagnetic ordering temperature (Tc) predicted by a 2D Ising model, which exceeds 600 K, and a Tc of 170 K predicted by our more realistic Monte Carlo simulation that includes magnetic anisotropy. Critically, our simulations adopt two spin models that incorporate magnetic anisotropy in the form of exchange anisotropy and single-ion anisotropy. We further show that in the bulk, 2D layers of NiMn-OIPc adopt a slipped-parallel stacking configuration, and exhibit interlayer magnetic coupling that is sensitive to the relative in-plane displacement between adjacent layers. These results highlight the critical role of magnetic anisotropy in modeling the properties of 2D magnetic systems. More generally, it demonstrates that strong hybridization between open-shell ions and delocalized aromatic π systems with appropriate symmetry, combined with large magnetic anisotropy, will be an effective design strategy to realize ferromagnetic 2D MOFs with high Tc.

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Crystallisation in a two-dimensional granular system at constant temperature.

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