Mechanoelastic simulations of monolayer lattices of spin crossover molecules on a substrate

Abstract

In this paper, we discuss in the framework of a mechanoelastic model the electronic and mechanical behavior of a single layer of spin crossover molecules self-organized on a substrate. We consider the molecules situated in a face-centered-cubic structure interacting in between and with sites in the substrate by the way of connecting springs with given elastic constants. The main experimental results are reproduced, i.e., typical thermal transitions with their incompleteness of the hysteresis loop, residual fractions after low-temperature relaxations, cooperativity, or kinetic features. However, we prove that the simple model, implying fixed neighbors on the substrate for every spin crossover molecule, leads in some cases to unphysical situations, corresponding to unexpected large curvatures of the spin crossover layer. Therefore, to go further, we allow every spin crossover molecule to change its adsorption site on the substrate at every moment, by connecting to the closest molecules on the substrate. This approach, corroborated with the use of different densities of the sites on the substrate, allows us to simulate further experimental observations, such as the appearance of cracks inside the layer or periodic arrangements of apparent heights of spin crossover molecules on the layer leading to moir\'e patterns, for which experimental data are also provided.