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Scientific article
English

Cluster evolution in molecular three-dimensional spin-crossover systems

Published inPhysical Review. B, Condensed Matter, vol. 96, no. 6, 064115
Publication date2017
Abstract

The nucleation and growth properties of domains of molecules of the same state in open boundary three-dimensional (3D) spin-crossover systems of various shapes are discussed within the framework of the mechanoelastic model. The molecules are situated on face-centered-cubic lattices and are linked by springs through which they interact. Monte Carlo simulations imply that clusters nucleate from corners in the case of systems having well-developed faces and from kinks in the case of spherical samples, in accordance with available experimental data. In addition, a method to characterize the cooperativity in these systems is proposed, which by scanning the fluctuations in the 3D samples can be related directly to powder x-ray-diffraction experiments.

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Citation (ISO format)
STOLERIU, Laurentiu et al. Cluster evolution in molecular three-dimensional spin-crossover systems. In: Physical Review. B, Condensed Matter, 2017, vol. 96, n° 6, p. 064115. doi: 10.1103/PhysRevB.96.064115
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ISSN of the journal1098-0121
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