Magnetic Properties of Transition-Metal Clusters

In the third step, our ZT-TBMD method has been extended by incorporating the Nose-bath (Nose 1984) and the Multiple Histogram approximations (Fanourgakis et al. 1997), so as to be applicable to cluster studies at finite temperatures in an efficient way (Andriotis et al. 2006, 2007 Fthenakis et al. 2003). This generalization allows one to calculate the caloric curve for the cluster and use this to study the effect of temperature on the structural, electronic, and magnetic properties of transition metal clusters and binary systems containing transition metal and semiconductor atoms. The method has been used to study the variation of structural and magnetic properties with temperature as well as to obtain the caloric curves of the Ni-clusters (Andriotis et al. 2006,2007 Fthenakis et al. 2003). 

Fthenakis, Z., Andriotis, A. N., 8c Menon, M. (2003). Temperature evolution of structural and magnetic properties of transition metal clusters. Journal of Chemical Physics, 119, 10911. 

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