{"title":"B92：完整的涂层二十面体 B12 核壳结构","authors":"Yi-Sha Chen, Jing-Jing Guo, Peng-Bo Liu, Hui-Yan Zhao, Jing Wang, Ying Liu","doi":"10.1039/d4cp03471f","DOIUrl":null,"url":null,"abstract":"Using first-principles calculations, this study unveils a spherically aromatic core-shell B<small><sub>12</sub></small>@B<small><sub>80</sub></small> structure featuring a B<small><sub>12</sub></small> icosahedral core, which is the minimum complete coating icosahedral B<small><sub>12</sub></small> core-shell B<small><sub>n</sub></small> cluster to date. Detailed orbital and bonding analyses reveal the icosahedral B<small><sub>12</sub></small> core exhibits prominent superatomic behavior with the electronic configuration of 1S<small><sup>2</sup></small>1P<small><sup>6</sup></small>1D<small><sup>10</sup></small>1F<small><sup>8</sup></small>.","PeriodicalId":99,"journal":{"name":"Physical Chemistry Chemical Physics","volume":"159 1","pages":""},"PeriodicalIF":2.9000,"publicationDate":"2024-11-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"B92: a complete coating icosahedral B12 core-shell structure\",\"authors\":\"Yi-Sha Chen, Jing-Jing Guo, Peng-Bo Liu, Hui-Yan Zhao, Jing Wang, Ying Liu\",\"doi\":\"10.1039/d4cp03471f\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"Using first-principles calculations, this study unveils a spherically aromatic core-shell B<small><sub>12</sub></small>@B<small><sub>80</sub></small> structure featuring a B<small><sub>12</sub></small> icosahedral core, which is the minimum complete coating icosahedral B<small><sub>12</sub></small> core-shell B<small><sub>n</sub></small> cluster to date. Detailed orbital and bonding analyses reveal the icosahedral B<small><sub>12</sub></small> core exhibits prominent superatomic behavior with the electronic configuration of 1S<small><sup>2</sup></small>1P<small><sup>6</sup></small>1D<small><sup>10</sup></small>1F<small><sup>8</sup></small>.\",\"PeriodicalId\":99,\"journal\":{\"name\":\"Physical Chemistry Chemical Physics\",\"volume\":\"159 1\",\"pages\":\"\"},\"PeriodicalIF\":2.9000,\"publicationDate\":\"2024-11-12\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Physical Chemistry Chemical Physics\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://doi.org/10.1039/d4cp03471f\",\"RegionNum\":3,\"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":"Physical Chemistry Chemical Physics","FirstCategoryId":"92","ListUrlMain":"https://doi.org/10.1039/d4cp03471f","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
B92: a complete coating icosahedral B12 core-shell structure
Using first-principles calculations, this study unveils a spherically aromatic core-shell B12@B80 structure featuring a B12 icosahedral core, which is the minimum complete coating icosahedral B12 core-shell Bn cluster to date. Detailed orbital and bonding analyses reveal the icosahedral B12 core exhibits prominent superatomic behavior with the electronic configuration of 1S21P61D101F8.
期刊介绍：
Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions.
The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.
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