Journal of Siberian Federal University. Chemistry / The Computational Study of Small Gold Species Adsorbed on Hydroxylated Alumina Surfaces

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Issue
Journal of Siberian Federal University. Chemistry. 2011 4 (3)
Authors
Rivanenkov, Vladimir V.; Laletina, Svetlana S.; Shulimovich, Tatyana V.; Shor, Alexey M.; Shor, Elena A.; Nasluzov, Vladimir A.
Contact information
Rivanenkov, Vladimir V. : Krasnoyarsk State Agrarian University , 90 Mira st., Krasnoyarsk, 660049 Russia , e-mail: ; Laletina, Svetlana S. : Institute of Chemistry and Chemical Technology SB RAS , 42 K. Marx st., Krasnoyarsk, 660049 Russia; Shulimovich, Tatyana V. : Institute of Chemistry and Chemical Technology SB RAS , 42 K. Marx st., Krasnoyarsk, 660049 Russia; Shor, Alexey M. : Institute of Chemistry and Chemical Technology SB RAS , 42 K. Marx st., Krasnoyarsk, 660049 Russia; Shor, Elena A. : Siberian Federal University Institute of Chemistry and Chemical Technology SB RAS , 79 Svobodniy pr., Krasnoyarsk, 660041 Russia 42 K. Marx st., Krasnoyarsk, 660049 Russia; Nasluzov, Vladimir A. : Institute of Chemistry and Chemical Technology SB RAS , 42 K. Marx st., Krasnoyarsk, 660049 Russia
Keywords
Density functional theory; gold clusters; alumina; embedding cluster models
Abstract

We calculated equilibrium structures for adsorption complexes of gold monomers, dimers, and trimers on a -Al2O3(0001) model surface, partially covered by 1 and 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 1-OH group and are 0.24-0.79 eV more stable than the corresponding Aun complexes on a dehydrated surface. Isomeric rearrangements of the most stable complexes are hindered by barriers of 0.65-1.08 eV.

Pages
257-268
Paper at repository of SibFU
https://elib.sfu-kras.ru/handle/2311/2590