Physics
Scientific paper
Sep 2007
adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2007njph....9..339f&link_type=abstract
New Journal of Physics, Volume 9, Issue 9, pp. 339 (2007).
Physics
14
Scientific paper
We report a systematic density functional theory investigation of adsorption of small Aun (n =1 6) clusters on ideal and defected MgO(100) single crystal surfaces and Mo(100) supported thin MgO(100) films. As a model defect, we consider a neutral surface oxygen vacancy (Fs). Optimal adsorption geometries and energies, cluster formation energies and cluster charges are discussed and compared in detail over four different substrates. For a given cluster size, the adsorption energy among these substrates increases in the order MgO, Fs/MgO, MgO/Mo and Fs/MgO/Mo. While cluster growth by association of atoms from gas phase is exothermic on all the substrates, cluster growth by diffusion and aggregation of pre-adsorbed Au atoms is an endothermic process for Au1→Au2, Au3→Au4 and Au5→Au6 on MgO/Mo and Au2→Au3 and Au5→Au6 on Fs/MgO/Mo. The adsorbed clusters are close to neutral on MgO, but adopt a significant anionic charge on other supports with the increasing order: MgO/Mo, Fs/MgO and Fs/MgO/Mo. The adsorption strength thus correlates with the amount of negative charge transferred from the substrate to gold.
Frondelius P.
Häkkinen Hannu
Honkala K.
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