{"title":"Both the ionic and covalent bonds stabilize the W@Si12 cluster","authors":"Yue-Hong Yin, Xuehui Dai, Yan Zhang","doi":"10.1088/1361-6455/ad5e23","DOIUrl":null,"url":null,"abstract":"\n Si is an important semiconductor material in the development of modern industry. With the miniaturization trend of semiconductor devices, the size of Si has reached the cluster size. The search for stable Si clusters is an important issue. In this work, the electronic structures and stability mechanism of the W@Si12 cluster are calculated by the first-principle calculations. Different from a C2v hexacapped trigonal prism structure of Si12, the W@Si12 cluster presents an embedded hexagonal prism structure with D6h symmetry. The addition of W atom leads to a higher stability. The molecular orbitals show superatomic characteristics for W@Si12 clusters, and their energy levels are more degenerate than that of the Si12 cluster. The population analysis indicates that a charge of 0.184 e is transferred from Si atoms to the center W atom, which suggests an ionic bonds for W-Si. The electron localization function further proves a covalent bond for Si-Si. The enhanced stability of the W@Si12 cluster is attributed to the combination of the ionic and covalent bonds.","PeriodicalId":1,"journal":{"name":"Accounts of Chemical Research","volume":"11 4","pages":""},"PeriodicalIF":16.4000,"publicationDate":"2024-07-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Accounts of Chemical Research","FirstCategoryId":"101","ListUrlMain":"https://doi.org/10.1088/1361-6455/ad5e23","RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q1","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
引用次数: 0
Abstract
Si is an important semiconductor material in the development of modern industry. With the miniaturization trend of semiconductor devices, the size of Si has reached the cluster size. The search for stable Si clusters is an important issue. In this work, the electronic structures and stability mechanism of the W@Si12 cluster are calculated by the first-principle calculations. Different from a C2v hexacapped trigonal prism structure of Si12, the W@Si12 cluster presents an embedded hexagonal prism structure with D6h symmetry. The addition of W atom leads to a higher stability. The molecular orbitals show superatomic characteristics for W@Si12 clusters, and their energy levels are more degenerate than that of the Si12 cluster. The population analysis indicates that a charge of 0.184 e is transferred from Si atoms to the center W atom, which suggests an ionic bonds for W-Si. The electron localization function further proves a covalent bond for Si-Si. The enhanced stability of the W@Si12 cluster is attributed to the combination of the ionic and covalent bonds.
期刊介绍:
Accounts of Chemical Research presents short, concise and critical articles offering easy-to-read overviews of basic research and applications in all areas of chemistry and biochemistry. These short reviews focus on research from the author’s own laboratory and are designed to teach the reader about a research project. In addition, Accounts of Chemical Research publishes commentaries that give an informed opinion on a current research problem. Special Issues online are devoted to a single topic of unusual activity and significance.
Accounts of Chemical Research replaces the traditional article abstract with an article "Conspectus." These entries synopsize the research affording the reader a closer look at the content and significance of an article. Through this provision of a more detailed description of the article contents, the Conspectus enhances the article's discoverability by search engines and the exposure for the research.