Escher, SGET;
Duncan, HD;
Sokol, AA;
Woodley, SM;
(2021)
Approaching Bulk from the Nanoscale: Extrapolation of Binding Energy from Rock-Salt Cuts of Alkaline Earth Metal Oxides.
South African Journal of Chemistry
, 74
pp. 23-29.
10.17159/0379-4350/2021/v74a5.
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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.
| Type: | Article |
|---|---|
| Title: | Approaching Bulk from the Nanoscale: Extrapolation of Binding Energy from Rock-Salt Cuts of Alkaline Earth Metal Oxides |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.17159/0379-4350/2021/v74a5 |
| Publisher version: | http://dx.doi.org/10.17159/0379-4350/2021/v74a5 |
| Language: | English |
| Additional information: | © 2021 South African Chemical Institute. All the contents of this journal, except where otherwise noted, is licensed under a Creative Commons Attribution License (http://creativecommons.org/licenses/by-nc/4.0/deed.en). |
| Keywords: | Alkaline earth metal oxides, nanoclusters, nanorods, DFT |
| UCL classification: | UCL UCL > Provost and Vice Provost Offices > UCL BEAMS UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Chemistry |
| URI: | https://discovery.ucl.ac.uk/id/eprint/10139546 |
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