Table of Contents
Journal of Theoretical Chemistry
Volume 2013, Article ID 720794, 14 pages
Research Article

Structures and Stabilities of Alkaline Earth Metal Oxide Nanoclusters: A DFT Study

Department of Chemistry, University of Delhi, Delhi-110 007, India

Received 29 March 2013; Accepted 28 July 2013

Academic Editors: F. Aquilante, M. Koyama, and T. Takayanagi

Copyright © 2013 Prinka Batra et al. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.


The stability orders of a number of alkaline earth oxide cluster isomers , M = Mg, Ca, Sr, Ba and have been determined by means of density functional theory studies using the LDA-PWC functional. Among the candidate structures, the hexagonal-ring-based isomers and the slab shapes are found to display similar stabilities. Stacks of hexagonal (MO)3 rings are found to be the slightly preferred growth strategy among the (MgO)6, isomers. In contrast, the slab structures are slightly preferred for the other alkaline metal oxide (MO)6 clusters. An explanation based on packing and aromaticity arguments has been proposed. This study may have important implications for modeling and understanding the initial growth patterns of small nanostructures of alkaline earth metals.