Journal of Chemical Physics, Vol.119, No.20, 10911-10916, 2003
Temperature evolution of structural and magnetic properties of transition metal clusters
We report an extension of our tight binding molecular dynamics method [Phys. Rev. B 57, 10069 (1998)] by incorporating the Nose-bath and the multiple histogram approximations, so as to be applicable to cluster studies at finite temperatures in an efficient way. 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 clusters. The method is used to study the variation of structural and magnetic properties with temperature as well as to obtain the caloric curves of the Ni-13 cluster. The results are compared with those obtained using classical potentials to describe the interatomic interactions. (C) 2003 American Institute of Physics.