{"title":"Unveiling the Antiferromagnetic Properties of Cr2Pbn (n = 3–20) Clusters","authors":"Kai Wang, Shuai Xu, Yan Zhang","doi":"10.1002/jcc.27543","DOIUrl":null,"url":null,"abstract":"<div>\n \n <p>Assembling antiferromagnetic (AFM) clusters is perhaps an effective way to construct AFM materials to meet the increasing demand for micro/nano spintronic devices, which promotes the exploration of AFM clusters. Herein, we unveil the structural evolution, electronic, and AFM properties of Cr<sub>2</sub>Pb<sub><i>n</i></sub> (<i>n</i> = 3–20) clusters based on density functional theory (DFT) calculations. It is found that the Cr impurities prefer the central axis positions of the skeleton in these Cr<sub>2</sub>Pb<sub><i>n</i></sub> (<i>n</i> = 3–20) clusters. For sizes <i>n</i> ≤ 6, their structures are exohedral structures with the two Cr atoms exposed outside, endohedral Cr@Pb<sub><i>n</i></sub> configuration with one Cr atom interior appears at size 7, and the resulting endohedral structure is then gradually covered by the additional Pb atoms to form endohedral Cr<sub>2</sub>@Pb<sub><i>n</i></sub> structures for <i>n</i> = 15–20. All Cr<sub>2</sub>Pb<sub><i>n</i></sub> clusters are antiferromagnets, except for the ferrimagnetic Cr<sub>2</sub>Pb<sub>11</sub> with a net magnetic moment of 2 μ<sub>B</sub>. The discovered stable Cr<sub>2</sub>Pb<sub>17</sub> cluster can assemble into dimers and trimers while maintaining its geometric structure and AFM properties, indicating the potential of becoming structural units for cluster-assembled AFM materials.</p>\n </div>","PeriodicalId":188,"journal":{"name":"Journal of Computational Chemistry","volume":"46 1","pages":""},"PeriodicalIF":3.4000,"publicationDate":"2024-11-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Computational Chemistry","FirstCategoryId":"92","ListUrlMain":"https://onlinelibrary.wiley.com/doi/10.1002/jcc.27543","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
引用次数: 0
Abstract
Assembling antiferromagnetic (AFM) clusters is perhaps an effective way to construct AFM materials to meet the increasing demand for micro/nano spintronic devices, which promotes the exploration of AFM clusters. Herein, we unveil the structural evolution, electronic, and AFM properties of Cr2Pbn (n = 3–20) clusters based on density functional theory (DFT) calculations. It is found that the Cr impurities prefer the central axis positions of the skeleton in these Cr2Pbn (n = 3–20) clusters. For sizes n ≤ 6, their structures are exohedral structures with the two Cr atoms exposed outside, endohedral Cr@Pbn configuration with one Cr atom interior appears at size 7, and the resulting endohedral structure is then gradually covered by the additional Pb atoms to form endohedral Cr2@Pbn structures for n = 15–20. All Cr2Pbn clusters are antiferromagnets, except for the ferrimagnetic Cr2Pb11 with a net magnetic moment of 2 μB. The discovered stable Cr2Pb17 cluster can assemble into dimers and trimers while maintaining its geometric structure and AFM properties, indicating the potential of becoming structural units for cluster-assembled AFM materials.
期刊介绍:
This distinguished journal publishes articles concerned with all aspects of computational chemistry: analytical, biological, inorganic, organic, physical, and materials. The Journal of Computational Chemistry presents original research, contemporary developments in theory and methodology, and state-of-the-art applications. Computational areas that are featured in the journal include ab initio and semiempirical quantum mechanics, density functional theory, molecular mechanics, molecular dynamics, statistical mechanics, cheminformatics, biomolecular structure prediction, molecular design, and bioinformatics.