Approaching Bulk from the Nanoscale: Extrapolation of Binding Energy from Rock-Salt Cuts of Alkaline Earth Metal Oxides
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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. Keywords: Alkaline earth metal oxides, nanoclusters, nanorods, DFT.
1998 ◽
Vol 65
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pp. 83-86
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2003 ◽
Vol 107
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pp. 5617-5630
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2012 ◽
Vol 407
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pp. 2875-2878
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2002 ◽
Vol 106
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pp. 7868-7875
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2016 ◽
Vol 121
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pp. 61-66
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2016 ◽
Vol 434
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pp. 108-114
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2018 ◽
Vol 122
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pp. 22544-22548
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