Approaching Bulk from the Nanoscale: Extrapolation of Binding Energy from Rock-Salt Cuts of Alkaline Earth Metal Oxides

Approaching Bulk from the Nanoscale: Extrapolation of Binding Energy from Rock-Salt Cuts of Alkaline Earth Metal Oxides
复制标题

DOI：
10.17159/0379-4350/2021/v74a5
复制
发表时间：
2021
期刊：
South African Journal of Chemistry
影响因子：
--
通讯作者：
Susanne G. E. T. Escher;H. D. Duncan;A. Sokol;S. Woodley
Susanne G. E. T. Escher;H. D. Duncan;A. Sokol;S. Woodley
中科院分区：
其他
文献类型：
--
作者：
Susanne G. E. T. Escher;H. D. Duncan;A. Sokol;S. Woodley

文献摘要

被引文献

相似文献

本文对（MgO）B、（CaO）n、（SrO）n和（BaO）n（6 < n < 50）团簇进行了系统的密度泛函理论研究。这些团簇的稳定性和能量进展被用来预测无限长的纳米棒，或纳米线，板的能量，和散装全球最低能量。关键词：碱土金属氧化物，纳米团簇，纳米棒，DFT。
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.