Ground state and critical behavior of a core/shell kekulene-like structure by Monte Carlo study.

In this paper, we inspect the magnetic properties of a core/shell Kekulene-like structure consisting of mixed spins (σ = 2; S = 1), by means of Monte Carlo simulations. Firstly, we carry out an analysis of the ground state phase diagrams to determine all probable and stable configurations depending on the minimization of the energies of the system. Furthermore, the magnetizations and susceptibilities as a function of temperature are obtained with the effect of the crystal field and the exchange coupling interactions of the system. To conclude, we discuss the hysteresis loops as a function of the external magnetic field. • The magnetic properties of the Kekulene-like structure are studied. • The ground state phase diagrams of the Kekulene-like structure are examined. • Monte Carlo Simulations are performed. • The susceptibility and the hysteresis loops are studied and discussed. [ABSTRACT FROM AUTHOR]