Structures and Stabilities of Alkaline Earth Metal Oxide Nanoclusters : A DFT Study
Joint Authors
Issar, Upasana
Gaba, Ritu
Kakkar, Rita
Batra, Prinka
Source
Journal of Theoretical Chemistry
Issue
Vol. 2013, Issue 2013 (31 Dec. 2013), pp.1-14, 14 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2013-10-24
Country of Publication
Egypt
No. of Pages
14
Main Subjects
Abstract EN
The stability orders of a number of alkaline earth oxide cluster isomers (MO)n, M = Mg, Ca, Sr, Ba and 1≤n≥6 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.
American Psychological Association (APA)
Batra, Prinka& Gaba, Ritu& Issar, Upasana& Kakkar, Rita. 2013. Structures and Stabilities of Alkaline Earth Metal Oxide Nanoclusters : A DFT Study. Journal of Theoretical Chemistry،Vol. 2013, no. 2013, pp.1-14.
https://search.emarefa.net/detail/BIM-493277
Modern Language Association (MLA)
Batra, Prinka…[et al.]. Structures and Stabilities of Alkaline Earth Metal Oxide Nanoclusters : A DFT Study. Journal of Theoretical Chemistry No. 2013 (2013), pp.1-14.
https://search.emarefa.net/detail/BIM-493277
American Medical Association (AMA)
Batra, Prinka& Gaba, Ritu& Issar, Upasana& Kakkar, Rita. Structures and Stabilities of Alkaline Earth Metal Oxide Nanoclusters : A DFT Study. Journal of Theoretical Chemistry. 2013. Vol. 2013, no. 2013, pp.1-14.
https://search.emarefa.net/detail/BIM-493277
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-493277