We review our computational studies at the DFT level on small isolated metal clusters of late transition metals that contain atomic (H, C, O) or diatomic (CO, N(2)) ligands. These investigations were initiated by the clarification of the structure of iridium and rhodium clusters, as characterized by EXAFS, and then were extended to clusters of other transition metals (Ni, Ru, Pd, Os, Pt). The results suggest that a single H atom hardly changes the structure of a small metal cluster, while the presence of O and C impurity atoms causes large variations in the metal-metal distances. The adsorption of single atoms results in a partial oxidation of the metal moiety, yet addition of an atomic impurity only moderately modifies the electronic properties of small clusters, whereas stronger modifications of the properties are caused when the charge of the metal cluster is varied. The dissociative adsorption of larger amounts of hydrogen, up to 6 H(2) molecules, on metal tetramers causes an elongation of the (average) inter-metallic distances, bringing them close to the experimental values. This body of computational results can be helpful for elucidating the structures of experimentally observed species and for rationalizing their electronic and catalytic properties.     «

We review our computational studies at the DFT level on small isolated metal clusters of late transition metals that contain atomic (H, C, O) or diatomic (CO, N(2)) ligands. These investigations were initiated by the clarification of the structure of iridium and rhodium clusters, as characterized by EXAFS, and then were extended to clusters of other transition metals (Ni, Ru, Pd, Os, Pt). The results suggest that a single H atom hardly changes the structure of a small metal cluster, while the pr...     »

ISI Document Delivery No.: 782PG Times Cited: 3 Cited Reference Count: 111 Roesch, Notker Petrova, Galina P. Petkov, Petko St. Genest, Alexander Krueger, Sven Aleksandrov, Hristiyan A. Vayssilov, Georgi N. Deutsche Forschungsgemeinschaft, Fonds der Chemischen Industrie (Germany); Bulgarian National Science Fund [VUH-303/07, DO02-115/08] We would like to thank Prof. B.C. Gates for a long-standing productive collaboration on various topics related to supported metal clusters and complexes. Our work was supported by Deutsche Forschungsgemeinschaft, Fonds der Chemischen Industrie (Germany), the Bulgarian National Science Fund (Contracts VUH-303/07, DO02-115/08, and the National Center of Advanced Materials UNION). 3 Springer/plenum publishers New york     «

ISI Document Delivery No.: 782PG Times Cited: 3 Cited Reference Count: 111 Roesch, Notker Petrova, Galina P. Petkov, Petko St. Genest, Alexander Krueger, Sven Aleksandrov, Hristiyan A. Vayssilov, Georgi N. Deutsche Forschungsgemeinschaft, Fonds der Chemischen Industrie (Germany); Bulgarian National Science Fund [VUH-303/07, DO02-115/08] We would like to thank Prof. B.C. Gates for a long-standing productive collaboration on various topics related to supported metal clusters and complexes. Our wo...     »