Approaching Bulk from the Nanoscale: Extrapolation of Binding Energy from Rock-Salt Cuts of Alkaline Earth Metal Oxides
South African Journal of Chemistry · Volume 74, Issue 1 (2021)
Abstract
<jats:p>ABSTRACT 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.</jats:p>