Сибирский федеральный университет

Тип публикации: статья из журнала

Год издания: 2010

Идентификатор DOI: 10.1016/j.cplett.2010.06.004

Ключевые слова: Adsorption complex, Adsorption energies, Alumina surface, Cluster models, Computational studies, Coordination bonds, Density-functional methods, Elastic polarizable environment, Equilibrium structures, Gradient-corrected, Hydroxyl groups, Model surface, OH group, Stable complexes, Stable structures, Adsorption, Coordination reactions, Oligomers, Gold compounds

Аннотация: 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.

Журнал: CHEMICAL PHYSICS LETTERS

Выпуск журнала: Vol. 494, is. 4-6

Номера страниц: 243-248

ISSN журнала: 00092614

Место издания: AMSTERDAM

Издатель: ELSEVIER SCIENCE BV

• Nasluzov V.A. (Siberian Federal University)
• Shulimovich T.V. (Institute of Chemistry and Chemical Technology,Russian Academy of Sciences)
• Ivanova-Shor E.A. (Siberian Federal University)
• Shor A.M. (Institute of Chemistry and Chemical Technology,Russian Academy of Sciences)
• Rosch N. (Department Chemie and Catalysis Research Center,Technische Universitat Munchen)

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