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We report the results of calculations which were performed to investigate equilibrium structures, electronic and magnetic properties of stoichiometric (NiSn)n clusters with n = 1–6 within the framework of density functional theory. The calculated results show that the structural arrangement of (NiSn)n clusters is dominated by the Ni-Sn and Ni-Ni interactions. We find that these binary clusters...
We have employed ab initio molecular dynamics to investigate the stability of the smallest gold cages, namely Au16 and Au17, at finite temperatures. First, we obtain the ground state structure along with at least 50 distinct isomers for both the clusters. This is followed by the finite temperature simulations of these clusters. Each cluster is maintained at 12 different temperatures for a time period...
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