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Technical Report CMS-TR-20061127


Title Density Functional Investigation of the Interaction of Acetone with Small Gold Clusters
Author/s Ghazal S. Shafai
Department of Physics, Savitribai Phule Pune University, Pune 411 007 India


Sharan Shetty, Sailaja Krishnamurty
Centre for Modeling and Simulation, Savitribai Phule Pune University, Pune 411 007 India


Vaishali Shah
Institute of Bioinformatics and Biotechnology, Savitribai Phule Pune University, Pune 411 007 India


D. G. Kanhere
Centre for Modeling and Simulation, Savitribai Phule Pune University, Pune 411 007 India
Abstract The structural evolution of Aun (n=2, 3, 5, 7, 9, and 13) clusters and the adsorption of organic molecules such as acetone, acetaldehyde, and diethyl ketone on these clusters are studied using a density functional method. The detailed study of the adsorption of acetone on the Aun clusters reveals two main points. (1) The acetone molecule interacts with one gold atom of the gold clusters via the carbonyl oxygen. (2) This interaction is mediated through back donation mainly from the spd-hybridized orbitals of the interacting gold atom to the oxygen atom of the acetone molecule. In addition, a hydrogen bond is observed between a hydrogen atom of the methyl group and another gold atom (not involved in the bonding with carbonyl oxygen). Interestingly, the authors notice that the geometries of Au9 and Au13 undergo a significant flattening due to the adsorption of an acetone molecule. They have also investigated the role of the alkyl chain attached to the carbonyl group in the adsorption process by analyzing the interaction of Au13 with acetaldehyde and diethyl ketone.
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Citing This Document Ghazal S. Shafai, Sharan Shetty, Sailaja Krishnamurty, Vaishali Shah, and D. G. Kanhere , Density Functional Investigation of the Interaction of Acetone with Small Gold Clusters . Technical Report CMS-TR-20061127 of the Centre for Modeling and Simulation, Savitribai Phule Pune University, Pune 411007, India (2006); available at http://cms.unipune.ernet.in/reports/.
Notes, Published Reference, Etc. Published as Journal of Chemical Physics 126, 014704 (2007)
Contact kanhere AT unipune.ac.in
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