{"title":"揭示了在cr20 （n = 3-12）簇中自组装反铁磁纳米线的逆夹心Cr2B6构建块。","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":"{\"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}","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}
Unveiling the Inverse Sandwich Cr2B6 Building Block for Self-Assembled Antiferromagnetic Nanowires in Cr2Bn (n = 3-12) Clusters.
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.
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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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