Please use this identifier to cite or link to this item:
https://libjncir.jncasr.ac.in/xmlui/handle/10572/439
Full metadata record
DC Field | Value | Language |
---|---|---|
dc.contributor.author | Mammen, Nisha | - |
dc.contributor.author | Narasimhan, Shobhana | - |
dc.contributor.author | de Gironcoli, Stefano | - |
dc.date.accessioned | 2012-02-15T10:53:32Z | - |
dc.date.available | 2012-02-15T10:53:32Z | - |
dc.date.issued | 2011-03-09 | - |
dc.identifier | 0002-7863 | en_US |
dc.identifier.citation | Journal of American Chemical Society 133(9), 2801-2803 (2011) | en_US |
dc.identifier.uri | https://libjncir.jncasr.ac.in/xmlui/10572/439 | - |
dc.description | Restricted Access | en_US |
dc.description.abstract | The 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.sponsorship | Indo-Italian Programme Of Cooperation in Science and Technology, Italian Ministry of External Affairs. | en_US |
dc.description.uri | http://dx.doi.org/10.1021/ja109663g | en_US |
dc.language.iso | en | en_US |
dc.publisher | American Chemical Society | en_US |
dc.rights | © 2011 American Chemical Society | en_US |
dc.subject | Catalysts | en_US |
dc.subject | Oxidation | en_US |
dc.subject | Exchange | en_US |
dc.subject | MGO | en_US |
dc.title | Tuning the Morphology of Gold Clusters by Substrate Doping | en_US |
dc.type | Article | en_US |
Appears in Collections: | Research Articles (Shobhana Narasimhan) |
Files in This Item:
File | Description | Size | Format | |
---|---|---|---|---|
sl.no4.2011,J. Am. Chem. Soc. 133, 2801-2803.pdf Restricted Access | 710.49 kB | Adobe PDF | View/Open Request a copy |
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.