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Investigation of surface energies in spin crossover nanomaterials: the role of surface relaxations

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Abstract

We analyse in detail the role of surface relaxations on the spin transition phenomenon through an Ising-like model solved in the inhomogeneous mean field approach. We show the surface relaxation tends to decrease the energy cost of missing bonds. Cooperative phenomena are also affected, leading to an asymmetric hysteresis loop. The underlying mechanisms are investigated by calculating thermodynamics excess quantities. Far from the spin transition, the contribution of surface relaxations to the excess internal energy, entropy and free energy is negligible, but their role becomes substantial around the transition temperature.

Graphical abstract: Investigation of surface energies in spin crossover nanomaterials: the role of surface relaxations

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Publication details

The article was received on 02 Mar 2017, accepted on 18 Apr 2017 and first published on 20 Apr 2017


Article type: Paper
DOI: 10.1039/C7CP01364G
Citation: Phys. Chem. Chem. Phys., 2017, Advance Article
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    Investigation of surface energies in spin crossover nanomaterials: the role of surface relaxations

    M. Mikolasek, W. Nicolazzi, F. Terki, G. Molnár and A. Bousseksou, Phys. Chem. Chem. Phys., 2017, Advance Article , DOI: 10.1039/C7CP01364G

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