Characterization of Platinum clusters through Chemicals reactivity descriptors and vibrational spectroscopy: a theoretical study

Centro Atómico Constituyentes, San Martín, Buenos Aires

Workshop; At the frontiers of Condensed Matter V; 2010

CNEA

Metallic clusters have been the object of many studies, due to the novel properties that they present at bulk level. Transition metal clusters have been studied for its potential use as catalysers and in the production of electronic nanodevices. In particular, platinum clusters are used as catalysers in chemical industry, in CO, NO reduction and play an important role en fuel cells to produce energy from Hydrogen, as an alternative source of clean energy. Theoretical computa-tions by means of density functional theory (DFT) were permormed to study structural evolution, electronic properties and vibrational spectroscopy of Ptn (n=2-13) clusters. Here we present the characterization of such clusters through global reactivity descriptors, chemical potential, chemical hardness and electrophilicity index, computed using vertical electronic affinities and ionization potentials. Our results show that platinum clusters tend to stabilize in high spin configurations, as reactivity and size increase. All computations were performed with B3PW91 exchange and correlation functional and Gaussian 03 suite of programmes.