Small gold species at hydroxylated alumina surfaces. A computational study using embedded-cluster models of alpha-Al2O3(0001)

We calculated equilibrium structures for adsorption complexes of gold monomers, dimers, and trimers on a alpha-Al2O3(0001) model surface, partially covered by mu(1) and mu(3) hydroxyl groups. We applied a scalar-relativistic gradient-corrected density functional method to cluster models of the support that were embedded in an elastic polarizable environment. The most stable structures, with calculated adsorption energies in the range 0.81-1.74 eV, feature coordination bonds to surface mu(1)-OH group and are 0.24-0.79 eV more stable than the corresponding Au-n complexes on a dehydrated surface. Isomeric rearrangements of the most stable complexes are hindered by barriers of 0.65-1.08 eV. (C) 2010 Elsevier B. V. All rights reserved.     «

We calculated equilibrium structures for adsorption complexes of gold monomers, dimers, and trimers on a alpha-Al2O3(0001) model surface, partially covered by mu(1) and mu(3) hydroxyl groups. We applied a scalar-relativistic gradient-corrected density functional method to cluster models of the support that were embedded in an elastic polarizable environment. The most stable structures, with calculated adsorption energies in the range 0.81-1.74 eV, feature coordination bonds to surface mu(1)-OH g...     »

ISI Document Delivery No.: 623MC Times Cited: 2 Cited Reference Count: 49 Nasluzov, Vladimir A. Shulimovich, Tatyana V. Ivanova-Shor, Elena A. Shor, Aleksey M. Roesch, Notker Russian Academy of Sciences [79]; Presidium of the Russian Academy of Sciences [51, 27]; Volkswagen Foundation [I/73 653]; Fonds der Chemischen Industrie (Germany) This work was supported by an integration project of the Siberian Branch of the Russian Academy of Sciences (grant no. 79), project no. 51 of the Priority Program no. 27 of the Presidium of the Russian Academy of Sciences, Volkswagen Foundation (grant I/73 653), and Fonds der Chemischen Industrie (Germany). 2 Elsevier science bv Amsterdam     «

ISI Document Delivery No.: 623MC Times Cited: 2 Cited Reference Count: 49 Nasluzov, Vladimir A. Shulimovich, Tatyana V. Ivanova-Shor, Elena A. Shor, Aleksey M. Roesch, Notker Russian Academy of Sciences [79]; Presidium of the Russian Academy of Sciences [51, 27]; Volkswagen Foundation [I/73 653]; Fonds der Chemischen Industrie (Germany) This work was supported by an integration project of the Siberian Branch of the Russian Academy of Sciences (grant no. 79), project no. 51 of the Priority Pro...     »