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HomeMaterials Science ForumMaterials Science Forum Vol. 793Modeling of Surface and Size Effects on Various...

Modeling of Surface and Size Effects on Various Shape of Spin-Crossover Nanoparticles

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Abstract:

We performed of Monte Carlo simulations using Ising-like model on two-dimensional core/shell rectangular lattice L×2L for different sizes in order to study the effect of surface and size on the thermal behavior of spin-crossover nanoparticles. The surface effect is accounted for by constraining all the atoms situated in the boundary in the high-spin state as a result of the weak ligand-field prevailing in the coordination shell. This result is similar to square lattice of spin-crossover nanoparticles, and in agreement with experimental data. Such a non-trivial change is explained as due to the competition between the negative pressures induced the high spin state surface and the bulk properties. We also described the way in which the usual occurrence condition of the first-order transition has to be adapted to the nanoscale.

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Periodical:

Materials Science Forum (Volume 793)

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77-83

DOI:

https://doi.org/10.4028/www.scientific.net/MSF.793.77

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Online since:

May 2014

Authors:

Azusa Muraoka*, Kamel Boukheddaden

Keywords:

Core/Shell, Magnetic Property, Nanostructure, Simulation, Spintronic

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© 2014 Trans Tech Publications Ltd. All Rights Reserved

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