Abstract
We used the atom-phonon coupling model to explain and illustrate the behaviour of a linear nano-chain of molecules. The analysis of the system's behaviour was performed using Free Energy method, and by applying Monte Carlo Metropolis (MCM) method which take into account the phonon contribution. In particular we tested both the MCM algorithm and the dynamic-matrix method and we expose how the thermal behaviour of a 1D spin crossover system varies as a function of different factors. Furthermore we blocked the edge atoms of the chain in its high spin state to study the effect on the system's behaviour.
Highlights
Spin crossover (SCO) is a typical example of molecular bistability, in which a diamagnetic low-spin (LS) and a paramagnetic high spin (HS) states are reversibly switchable by the application of different physical causes such as a magnetic field, pressure, light, temperature or electrical field [1,2,3,4,5,6,7,8]
Considering spring-like atoms characterized by three elastic constants function of the atoms’ state, Nasser proposed in 2001 [13] the atom-phonon coupling model (APC) model to give a clear and wide view of the ST process in the SCO compounds
In this model three constants are defined such as: λ = CLL - the atoms are in the low spin state, μ = CLH - one atom is in the low spin state and the other atom is in the high spin state, ν = CHH - the atoms are in the high spin state
Summary
Spin crossover (SCO) is a typical example of molecular bistability, in which a diamagnetic low-spin (LS) and a paramagnetic high spin (HS) states are reversibly switchable by the application of different physical causes such as a magnetic field, pressure, light, temperature or electrical field [1,2,3,4,5,6,7,8]. To explain the competition between the LS and HS states and to give a clear image of the spin transition phenomenon, various models such as the Ising-like model [9,10,11,12], the atom-phonon coupling model (APC) [13,14] or the mechano-elastic model [15,16], have been developed over the years. Considering spring-like atoms characterized by three elastic constants function of the atoms’ state, Nasser proposed in 2001 [13] the APC model to give a clear and wide view of the ST process in the SCO compounds.
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