Susanne G. E. T. Escher, H. D. Duncan, A. Sokol, S. Woodley
{"title":"Approaching Bulk from the Nanoscale: Extrapolation of Binding Energy from Rock-Salt Cuts of Alkaline Earth Metal Oxides","authors":"Susanne G. E. T. Escher, H. D. Duncan, A. Sokol, S. Woodley","doi":"10.17159/0379-4350/2021/v74a5","DOIUrl":null,"url":null,"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.","PeriodicalId":49495,"journal":{"name":"South African Journal of Chemistry-Suid-Afrikaanse Tydskrif Vir Chemie","volume":"1 1","pages":""},"PeriodicalIF":1.0000,"publicationDate":"2021-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"1","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"South African Journal of Chemistry-Suid-Afrikaanse Tydskrif Vir Chemie","FirstCategoryId":"92","ListUrlMain":"https://doi.org/10.17159/0379-4350/2021/v74a5","RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
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.
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
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.
京公网安备 11010802042870号
京ICP备2023020795号-1
分享
求助内容：
应助结果提醒方式：
扫码关注我们
