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

IF 0.8 4区化学 Q4 CHEMISTRY, MULTIDISCIPLINARY

South African Journal of Chemistry-Suid-Afrikaanse Tydskrif Vir Chemie Pub Date : 2021-01-01 DOI:10.17159/0379-4350/2021/v74a5

Susanne G. E. T. Escher, H. D. Duncan, A. Sokol, S. Woodley

引用次数: 1

Abstract

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.

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从纳米尺度接近体:碱土金属氧化物岩盐切割的结合能外推

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

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

South African Journal of Chemistry-Suid-Afrikaanse Tydskrif Vir Chemie 化学-化学综合

CiteScore

3.10

自引率

0.00%

发文量

审稿时长

>12 weeks

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.