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• W2000057030 endingPage "8702" @default.
• W2000057030 startingPage "8691" @default.
• W2000057030 abstract "Aluminum clusters are now technologically important due to their high catalytic activity. Our present study on the small-sized aluminum clusters applies density functional theory (DFT)-based reactivity descriptors to identify potential sites for adsorption and eventual chemical reaction. Depending on symmetry, susceptibility of various type of reactive sites within a cluster toward an impending electrophilic and/or nucleophilic attack is predicted using the reactivity descriptors. In addition, the study devises general rules as to how the size, shape, and charge of the cluster influences the number of available sites for an electrophilic and/or nucleophilic attack. The predictions by reactivity descriptors are validated by performing an explicit adsorption of water molecule on Al clusters with four atoms. The adsorption studies demonstrate that the most stable water-cluster complex is obtained when the molecule is adsorbed through an oxygen atom on the site with the highest relative electrophilicity." @default.
• W2000057030 created "2016-06-24" @default.
• W2000057030 creator A5024166110 @default.
• W2000057030 creator A5065840925 @default.
• W2000057030 creator A5080755369 @default.
• W2000057030 date "2013-05-28" @default.
• W2000057030 modified "2023-09-27" @default.
• W2000057030 title "Understanding the Site Selectivity in Small-Sized Neutral and Charged Al_<i>n</i> (4 ≤ <i>n</i> ≤ 7) Clusters Using Density Functional Theory Based Reactivity Descriptors: A Validation Study on Water Molecule Adsorption" @default.
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• W2000057030 doi "https://doi.org/10.1021/jp403109s" @default.
• W2000057030 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/23672406" @default.
• W2000057030 hasPublicationYear "2013" @default.
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