Role of Surface Effects in the Vibrational Density of States and the Vibrational Entropy in Spin Crossover Nanomaterials: A Molecular Dynamics Investigation

Size reduction effects on the lattice dynamics of spin crossover (SCO) thin films have been investigated through molecular (MD) simulations density vibrational states. The proposed simple model structure and reduced force field allows us to obtain good orders magnitude sound velocity in both states takes into account contribution free surfaces properties very (below a thickness 12 nm). slab method issue from surface physico-chemistry has employed extract thermodynamic quantities. In combination with related slab-adapted method, approach provides powerful numerical tool separate contributions finite-size effects. Due relatively low stiffness SCO materials, seems be governed by instead confinement size evolution quantities is successfully reproduced, especially increase entropy reduction, agreement experimental observations.