Understanding the Reactivity Properties of Aun (6 e n e 13) Clusters Using Density Functional Theory Based Reactivity Descriptors
IR@CECRI: CSIR-Central Electrochemical Research Institute, Karaikudi
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| Title |
Understanding the Reactivity Properties of Aun (6 e n e 13) Clusters Using Density Functional Theory Based Reactivity Descriptors
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| Creator |
Sekhar De, H.
Sailaja, K. Pal, S. |
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| Subject |
Electrochemical Materials Science
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| Description |
Relativistic density functional theory (DFT) based calculations have been performed on gold clusters with
six to thirteen atoms (Aun; n ) 6-13). The ground state geometries of these clusters as obtained from our
calculations are presented and discussed. This work proposes that atoms in a ground state conformation can
be classified into distinct types of reactive sites in a given geometry. Based on symmetry, susceptibility of
various types of reactive sites in the ground state geometry toward an impending electrophilic and/or a
nucleophilic attack has also been studied using DFT based reactivity descriptors. The studies have also been
extended to high energy isomers in these cluster sizes. The reactivity of various sites as a function of cluster
size and shape was thus analyzed. The study shows that as a general rule the size and shape of the cluster
influences the number and position of available sites for an electrophilic and/or nucleophilic attack. This
makes the reactivity patterns of these clusters highly complex. The study also highlights as to how for a
cluster with seven atoms (Au7) various conformations are likely to coexist indicating that the reactivity patterns
of various high energy conformations are also important while dealing with small sized Au clusters.
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| Publisher |
American Chemical Society
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| Date |
2010
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| Type |
Article
PeerReviewed |
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| Format |
application/pdf
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| Identifier |
http://cecri.csircentral.net/476/1/2010-097.pdf
Sekhar De, H. and Sailaja, K. and Pal, S. (2010) Understanding the Reactivity Properties of Aun (6 e n e 13) Clusters Using Density Functional Theory Based Reactivity Descriptors. Journal of Physical Chemistry B, 114. pp. 6690-6703. ISSN 1520-6106 |
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| Relation |
http://cecri.csircentral.net/476/
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