Tetrahedral model iridium species [Ir4Hn](q+) of different charge and hydrogen loading were described at the density functional level. The energy of dissociative adsorption of hydrogen was calculated to vary in the small interval from -63 kJ mol(-1) to -77 kJ mol(-1) (per H atom). Adsorption of hydrogen on Ir-4 and Ir-4(+) induces an oxidation of the metal moiety, whereas the highly charged cluster Ir-4(3+) is reduced upon hydrogen adsorption. The ligand shell acts as charge buffer as the metal moieties of the complexes [Ir4H12](q+) with maximum hydrogen loading carry very similar effective charges, irrespective of the total charge q. Similar effects were confirmed to occur on small clusters of other 4d and 5d transition metals.     «

Tetrahedral model iridium species [Ir4Hn](q+) of different charge and hydrogen loading were described at the density functional level. The energy of dissociative adsorption of hydrogen was calculated to vary in the small interval from -63 kJ mol(-1) to -77 kJ mol(-1) (per H atom). Adsorption of hydrogen on Ir-4 and Ir-4(+) induces an oxidation of the metal moiety, whereas the highly charged cluster Ir-4(3+) is reduced upon hydrogen adsorption. The ligand shell acts as charge buffer as the metal...     »

ISI Document Delivery No.: 647IZ Times Cited: 5 Cited Reference Count: 33 Petrova, Galina P. Vayssilov, Georgi N. Roesch, Notker Bulgarian National Science Fund [VUH-303/07]; Bulgarian National Center of Advanced Materials UNION [DO02-82/2008]; Deutsche Forschungsgemeinschaft; Fonds der Chemischen Industrie (Germany) This work was supported by the Bulgarian National Science Fund (Contract VUH-303/07), the Bulgarian National Center of Advanced Materials UNION (Contract DO02-82/2008), Deutsche Forschungsgemeinschaft, and Fonds der Chemischen Industrie (Germany). 5 Royal soc chemistry Cambridge     «

ISI Document Delivery No.: 647IZ Times Cited: 5 Cited Reference Count: 33 Petrova, Galina P. Vayssilov, Georgi N. Roesch, Notker Bulgarian National Science Fund [VUH-303/07]; Bulgarian National Center of Advanced Materials UNION [DO02-82/2008]; Deutsche Forschungsgemeinschaft; Fonds der Chemischen Industrie (Germany) This work was supported by the Bulgarian National Science Fund (Contract VUH-303/07), the Bulgarian National Center of Advanced Materials UNION (Contract DO02-82/2008), Deutsche...     »