{"title":"Unveiling the Inverse Sandwich Cr<sub>2</sub>B<sub>6</sub> Building Block for Self-Assembled Antiferromagnetic Nanowires in Cr<sub>2</sub>B<sub><i>n</i></sub> (<i>n</i> = 3-12) Clusters.","authors":"Kai Wang, Chaoyong Wang, Linyuan Lian, Shuai Xu","doi":"10.1021/acs.jpca.5c05159","DOIUrl":null,"url":null,"abstract":"<p><p>Dual-transition-metal-doped boron clusters have garnered growing research interest owing to their unique bonding patterns and distinctive electronic/magnetic properties. In this work, we investigated the structural evolution, bonding characteristics, and electronic and magnetic properties of Cr<sub>2</sub>B<sub><i>n</i></sub> (<i>n</i> = 3-12) clusters through a hybrid global search algorithm and density functional theory calculations. It was found that small-sized Cr<sub>2</sub>B<sub><i>n</i></sub> (<i>n</i> = 3-5) clusters adopt quasi-planar structures; those with <i>n</i> = 6-8 form inverse sandwich configurations, while larger clusters (<i>n</i> = 9-12) exhibit extended inverse sandwich-based structures. In all Cr<sub>2</sub>B<sub><i>n</i></sub> (<i>n</i> = 3-12) clusters, the two Cr atoms exhibit opposite magnetic moments greater than 3 μ<sub>B</sub>. The Cr<sub>2</sub>B<sub>6</sub> cluster exhibits a considerable HOMO-LUMO gap (3.554 eV) and dual σ- and π-aromaticity, indicative of its high stability. Two self-assembled 1D nanowires derived from the inverse sandwich Cr<sub>2</sub>B<sub>6</sub> structure are antiferromagnetic semiconductors that exhibit indirect and direct band gaps of 2.03 and 0.80 eV, respectively.</p>","PeriodicalId":59,"journal":{"name":"The Journal of Physical Chemistry A","volume":" ","pages":""},"PeriodicalIF":2.8000,"publicationDate":"2025-10-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"The Journal of Physical Chemistry A","FirstCategoryId":"1","ListUrlMain":"https://doi.org/10.1021/acs.jpca.5c05159","RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
引用次数: 0
Abstract
Dual-transition-metal-doped boron clusters have garnered growing research interest owing to their unique bonding patterns and distinctive electronic/magnetic properties. In this work, we investigated the structural evolution, bonding characteristics, and electronic and magnetic properties of Cr2Bn (n = 3-12) clusters through a hybrid global search algorithm and density functional theory calculations. It was found that small-sized Cr2Bn (n = 3-5) clusters adopt quasi-planar structures; those with n = 6-8 form inverse sandwich configurations, while larger clusters (n = 9-12) exhibit extended inverse sandwich-based structures. In all Cr2Bn (n = 3-12) clusters, the two Cr atoms exhibit opposite magnetic moments greater than 3 μB. The Cr2B6 cluster exhibits a considerable HOMO-LUMO gap (3.554 eV) and dual σ- and π-aromaticity, indicative of its high stability. Two self-assembled 1D nanowires derived from the inverse sandwich Cr2B6 structure are antiferromagnetic semiconductors that exhibit indirect and direct band gaps of 2.03 and 0.80 eV, respectively.
期刊介绍：
The Journal of Physical Chemistry A is devoted to reporting new and original experimental and theoretical basic research of interest to physical chemists, biophysical chemists, and chemical physicists.
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