Simulations of Edge Effect in 1D Spin Crossover Compounds by Atom-Phonon Coupling Model

Jorge Linares (1) , Daniel Chiruta (1) , Catalin-Maricel Jureschi (2, 3, 4) , Yasser Alayli (4) , C. O. Turcu (2, 3) , Pierre-Richard Dahoo (5)

1 GEMAC - Groupe d'Etude de la Matière Condensée
2 Faculty of Electrical Engineering and Computer Science [Suceava]
3 MANSiD Research Center [Suceava]
4 LISV - Laboratoire d'Ingénierie des Systèmes de Versailles
5 PLANETO - LATMOS

We used the atom-phonon coupling model to explain and illustrate the behavior of a linear nano-chain of molecules. The analysis of the system’s behavior 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 behavior 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 behavior

Domains: Materials Science [cond-mat.mtrl-sci]; Statistical Mechanics [cond-mat.stat-mech]

Jorge Linares, Daniel Chiruta, Catalin-Maricel Jureschi, Yasser Alayli, C. O. Turcu, et al.. Simulations of Edge Effect in 1D Spin Crossover Compounds by Atom-Phonon Coupling Model. Journal of Physics: Conference Series, 2016, 738, pp.012052. ⟨10.1088/1742-6596/738/1/012052⟩. ⟨insu-01313911⟩