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 carried out for the solvation of Gd3+ with water to yield solvated [Gd (H2O)n]3+ (n = 1–9) complexes, and the optimized structures were identified by frequency analysis. The second difference in energy (Δ2E) show that [Gd(H2O)8]3+ is more stable than the other complexes, exhibiting a peak associated with the first solvation shell. The second energy difference for [Gd(H2O)n–Ptm]3+ was also carried and it yields relative high stability for[Gd(H2O)8–Pt5]3+. The interaction of [Gd(H2O)n]3+ (n = 8–9) with Ptn (n = 3–7) clusters shows that [Gd (H2O)8]3+ adsorbs strongly on the Pt cluster by activating the Pt–H bond (2.55 Å).