Producción Científica Profesorado

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

Camacho Mendoza, Rosa Luz


Activation of Pt?O and Pt?H bonds: DFT studies on adsorptionof [Gd(H2O)n]3+ (n = 8?9) with Ptn (n = 3?7) clusterM. Carmona-Pichardo, R.L. Camacho-Mendoza, L.A. Zarate Hernandez, J. Cruz-Borbolla, Cesar A. González-Ramírez, Thangarasu Pandiyan, N. Jayanthi, Computational and Theoretical Chemistry 1047 (2014) 47?54


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).

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