Activation of Pt?O and Pt?H bonds: DFT studies on adsorption of [Gd(H2O)n]3+ (n = 8?9) with Ptn (n = 3?7) cluster

In this work, ??first-principles?? Born?Oppenheimer Molecular Dynamics (BOMD) simulations were carriedout for the solvation of Gd3+ with water to yield solvated [Gd (H2O)n]3+ (n = 1?9) complexes, and the optimizedstructures were identified by frequency analysis. The second difference in energy (D2E) show that[Gd(H2O)8]3+ is more stable than the other complexes, exhibiting a peak associated with the first solvationshell. The second energy difference for [Gd(H2O)n?Ptm]3+ was also carried and it yields relative highstability for[Gd(H2O)8?Pt5]3+. The interaction of [Gd(H2O)n]3+ (n = 8?9) with Ptn (n = 3?7) clusters showsthat [Gd (H2O)8]3+ adsorbs strongly on the Pt cluster by activating the Pt?H bond (2.55 Å).