Understanding 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 adsorption

TitleUnderstanding 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 adsorption
Publication TypeJournal Article
Year of Publication2013
AuthorsDas, S, Pal, S, Krishnamurty, S
JournalJournal of Physical Chemistry A
Volume117
Issue36
Pagination8691-8702
Date PublishedSEP
ISSN1089-5639
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-luster complex is obtained when the molecule is adsorbed through an oxygen atom on the site with the highest relative electrophilicity.

DOI10.1021/jp403109s
Type of Journal (Indian or Foreign)

Foreign

Impact Factor (IF)

2.775

Divison category: 
Physical and Materials Chemistry