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dc.contributor.authorMammen, Nisha-
dc.contributor.authorNarasimhan, Shobhana-
dc.contributor.authorde Gironcoli, Stefano-
dc.identifier.citationJournal of American Chemical Society 133(9), 2801-2803 (2011)en_US
dc.descriptionRestricted Accessen_US
dc.description.abstractThe morphology of small metal clusters can have a big impact on their electronic, magnetic, and chemical properties. This has been shown earlier, for example, for Au(20) clusters on MgO(001), where planar and tetrahedral geometries are possible for the gold atoms. While the planar geometry is more desirable for catalytic applications, it is disfavored in the usual situation. While earlier suggestions that have been made for tilting this balance in favor of the planar isomer are of considerable fundamental interest, they do not easily lend themselves to practical applications. Here, we suggest a conceptually simple but practicable way of achieving the same goal: viz., by doping the MgO substrate with Al atoms. We show, by performing density functional theory calculations, that this stabilizes the planar over the tetrahedral arrangement by an energy difference that is linearly proportional to the dopant concentration and is insensitive to the position of the dopant atom. The charge transferred to the Au cluster also depends monotonically on the doping concentration. This work is of interest for possible applications in the field of gold nanocatalysis.en_US
dc.description.sponsorshipIndo-Italian Programme Of Cooperation in Science and Technology, Italian Ministry of External Affairs.en_US
dc.publisherAmerican Chemical Societyen_US
dc.rights© 2011 American Chemical Societyen_US
dc.titleTuning the Morphology of Gold Clusters by Substrate Dopingen_US
Appears in Collections:Research Articles (Shobhana Narasimhan)

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