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 Gd 3+ with water to yield solvated [Gd (H 2 O) n ] 3+ ( n = 1–9) complexes, and the optimized structures were identified by frequency analysis. The second difference in energy ( Δ 2 E ) show that [Gd(H 2 O) 8 ] 3+ is more stable than the other complexes, exhibiting a peak associated with the first solvation shell. The second energy difference for [Gd(H 2 O) n –Pt m ] 3+ was also carried and it yields relative high stability for[Gd(H 2 O) 8 –Pt 5 ] 3+ . The interaction of [Gd(H 2 O) n ] 3+ ( n = 8–9) with Pt n ( n = 3–7) clusters shows that [Gd (H 2 O) 8 ] 3+ adsorbs strongly on the Pt cluster by activating the Pt–H bond (2.55 A).