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 elastПоказать полностьюic 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