01795nas a2200169   4500008004100000022001400041245021300055210006900268260007100337300001400408490000800422520102600430100001701456700001601473700002601489856011001515       2013                        eng d  a1089-563900aUnderstanding the site selectivity in small-sized neutral and charged AI(n) (4 <= n <= 7) clusters using density functional theory based reactivity descriptors: a validation study on water molecule adsorption0 aUnderstanding the site selectivity in smallsized neutral and cha  a1155 16TH ST, NW, WASHINGTON, DC 20036 USAbAMER CHEMICAL SOCcSEP  a8691-87020 v1173 a<p>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-luster complex is obtained when the molecule is adsorbed through an oxygen atom on the site with the highest relative electrophilicity.</p>1 aDas, Susanta1 aPal, Sourav1 aKrishnamurty, Sailaja  uhttps://library.ncl.res.in/content/understanding-site-selectivity-small-sized-neutral-and-charged-ain-4-0