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South African Journal of Chemistry
On-line version ISSN 1996-840XPrint version ISSN 0379-4350
Abstract
ESCHER, Susanne G.E.T.; DUNCAN, Helen D.; SOKOL, Alexey A. and WOODLEY, Scott M.. Approaching Bulk from the Nanoscale: Extrapolation of Binding Energy from Rock-Salt Cuts of Alkaline Earth Metal Oxides. S.Afr.j.chem. (Online) [online]. 2021, vol.74, pp.23-29. ISSN 1996-840X. https://doi.org/10.17159/0379-4350/2021/v74a5.
A systematic DFT study is performed on (MgO)B, (CaO)n, (SrO)n, and (BaO)n clusters with 6 < n < 50, and which display a cuboid 2X2X2 atomic motif seen in the bulk, rock-salt, configuration. The stability and energy progression of these clusters are used to predict the energies of infinitely long nanorods, or nanowires, slabs, and the bulk global minimum energy.
Keywords : Alkaline earth metal oxides; nanoclusters; nanorods; DFT.
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