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Title: An electro-elastic theory for the mechanically-assisted photo-induced spin transition in core-shell spin-crossover nanoparticles
Authors: Ahmed Slimani 
Boukheddaden, Kamel 
Issue Date: 21-Nov-2018
Journal: Physical Chemistry Chemical Physics 
Abstract: The development of heterostructure materials may lead to new features that cannot be obtained with natural materials. Here we simulate a model structurally hybrid core-shell nanoparticle with different lattice parameters between an electronically inert shell and an active spin crossover core. The nanoparticle consists of a 2D core with 20 × 20 size with square symmetry, surrounded by a shell made of 10 atomic layers. The low temperature photoexcitation of the core shows a significant environment-dependent behavior. In particular, we demonstrate that a shell with a large lattice parameter accelerates the low-spin to high-spin photoexcitation process of the core through the single domain nucleation mechanism while a moderate shell lattice parameter leads to spatially-homogeneous growth of the high-spin fraction. We found that the mechanical retro-action of the shell may cause elastic instability of the core leading to efficient control and manipulation of its photo-conversion.
ISSN: 1463-9076
DOI: 10.1039/c8cp05578e
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