Abstract
IONIC RADIUS EFFECT ON RELATIVE STABILITIES OF ALKALINE EARTH OXIDE CLUSTERS
Zinab Ibrahim Alhony and Dr. Fathi Hassan Bawa*
ABSTRACT
We systematically investigate the structural and stabilities of alkaline earth oxide cluster isomers on the (MO) n, 1?4,6,8,9,12 model clusters, M includes Mg and Ca, employing the B3LYP density functional theory. We have calculated the geometries, energetics (stability pattern) using molecular quantum mechanics, and results are presented for cluster size effects on small MgO and CaO model clusters. We used four different basis sets, STO?3G, 6?311G, polarized 6?311G (d) and 6?311G (2d) basis sets for all calculations. Our calculations demonstrated a good correlation of ionic radius of cations and anions with stability of clusters. Two kinds of structural characterizing are found. Hexagonal ring based structures are found to be preferable in energy if ionic radius of cations and anions are different. If ionic radius are similar, rocksalt structures are the most stable. Our results suggest that the important contribution may arises from the Madelung potential of the ionic crystals and the packing due to the attraction and repulsion forces between ions.
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