Susanne G. E. T. Escher, H. D. Duncan, A. Sokol, S. Woodley
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引用次数: 1
摘要
摘要对6 < n < 50的(MgO)B、(CaO)n、(SrO)n和(BaO)n簇进行了系统的离散傅里叶变换研究,这些簇在块状、岩盐结构中显示出2X2X2的长方体原子基序。利用这些团簇的稳定性和能量进展来预测无限长纳米棒或纳米线、纳米板的能量和整体最小能量。关键词:碱土金属氧化物,纳米团簇,纳米棒,DFT
Approaching Bulk from the Nanoscale: Extrapolation of Binding Energy from Rock-Salt Cuts of Alkaline Earth Metal Oxides
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.
期刊介绍:
Original work in all branches of chemistry is published in the South African Journal of Chemistry. Contributions in English may take the form of papers, short communications, or critical reviews.