A bridge between silicon and gold structures. Resemblance between W@Si162+ and W@Au12 clusters

IF 2.8 3区化学 Q3 CHEMISTRY, PHYSICAL

Chemical Physics Letters Pub Date : 2025-03-11 DOI:10.1016/j.cplett.2025.142042

Peter L. Rodríguez-Kessler , Alvaro Muñoz-Castro

{"title":"A bridge between silicon and gold structures. Resemblance between W@Si162+ and W@Au12 clusters","authors":"Peter L. Rodríguez-Kessler , Alvaro Muñoz-Castro","doi":"10.1016/j.cplett.2025.142042","DOIUrl":null,"url":null,"abstract":"<div><div>W@Au12 is a prominent bare cluster featuring an icosahedral symmetry, with 18-cluster electrons (ce) in a 1S21P61D10 filled electronic shell structure, providing useful guidelines for designing building blocks towards functional nanostructures. Here, we evaluate a related silicon-based cluster, W@Si162+, featuring two sets of superatomic shells in a 1S21P61D101F142S21G182P62D10 electronic structure in terms of endohedral bonding and magnetic behavior to reveal its aromatic behavior. Our results denote the formation of a long-range magnetic behavior, which is similarly found for both W@Au12 and W@Si162+ clusters, supporting their resemblance ascribed as spherical aromatic units, unraveling a bridge between silicon and gold-based clusters. These results encourage further evaluation of silicon relatives to gold clusters towards achieving stable silicon-based cluster building units.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"869 ","pages":"Article 142042"},"PeriodicalIF":2.8000,"publicationDate":"2025-03-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Chemical Physics Letters","FirstCategoryId":"92","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0009261425001824","RegionNum":3,"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

W@Au₁₂ is a prominent bare cluster featuring an icosahedral symmetry, with 18-cluster electrons (ce) in a 1S²1P⁶1D¹⁰ filled electronic shell structure, providing useful guidelines for designing building blocks towards functional nanostructures. Here, we evaluate a related silicon-based cluster, W@Si₁₆^2+, featuring two sets of superatomic shells in a 1S²1P⁶1D¹⁰1F¹⁴2S²1G¹⁸2P⁶2D¹⁰ electronic structure in terms of endohedral bonding and magnetic behavior to reveal its aromatic behavior. Our results denote the formation of a long-range magnetic behavior, which is similarly found for both W@Au₁₂ and W@Si₁₆²⁺ clusters, supporting their resemblance ascribed as spherical aromatic units, unraveling a bridge between silicon and gold-based clusters. These results encourage further evaluation of silicon relatives to gold clusters towards achieving stable silicon-based cluster building units.

Abstract Image

查看原文本刊更多论文

求助全文

约1分钟内获得全文求助全文

来源期刊

Chemical Physics Letters 化学-物理：原子、分子和化学物理

CiteScore

5.70

自引率

3.60%

发文量

798

审稿时长

33 days

期刊介绍： Chemical Physics Letters has an open access mirror journal, Chemical Physics Letters: X, sharing the same aims and scope, editorial team, submission system and rigorous peer review. Chemical Physics Letters publishes brief reports on molecules, interfaces, condensed phases, nanomaterials and nanostructures, polymers, biomolecular systems, and energy conversion and storage. Criteria for publication are quality, urgency and impact. Further, experimental results reported in the journal have direct relevance for theory, and theoretical developments or non-routine computations relate directly to experiment. Manuscripts must satisfy these criteria and should not be minor extensions of previous work.