{"title":"First principles studies on the interaction properties of anthracene, fluoranthene, and phenanthrene on hydrogenated TE-C36 carbon network","authors":"M. S. Jyothi, V. Nagarajan, R. Chandiramouli","doi":"10.1007/s11224-024-02392-4","DOIUrl":null,"url":null,"abstract":"<div><p>The current work aims to theoretically develop a carbon-based probe for the detection of three polyaromatic hydrocarbons, anthracene, fluoranthene, and phenanthrene. A stable structure of hydrogenated TE-C36 carbon framework was established using density functional theory, and the adsorption characteristics of anthracene, fluoranthene, and phenanthrene on that carbon framework are investigated systematically. The study explores both parallel and valley configurations of these hydrocarbons to understand their stability, charge transfer, and electronic properties. The band structure and PDOS studies reveal that the parallel configurations lead to significant modifications in the electronic properties of hydrogenated TE-C36 nanosheets, resulting in lower band gaps and enhanced conductivity. The outcome suggests that TE-C36 nanosheet is a suitable base material to detect the presence of anthracene, fluoranthene, and phenanthrene in the vicinity.</p></div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"36 2","pages":"597 - 608"},"PeriodicalIF":2.1000,"publicationDate":"2024-10-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Structural Chemistry","FirstCategoryId":"92","ListUrlMain":"https://link.springer.com/article/10.1007/s11224-024-02392-4","RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
引用次数: 0
Abstract
The current work aims to theoretically develop a carbon-based probe for the detection of three polyaromatic hydrocarbons, anthracene, fluoranthene, and phenanthrene. A stable structure of hydrogenated TE-C36 carbon framework was established using density functional theory, and the adsorption characteristics of anthracene, fluoranthene, and phenanthrene on that carbon framework are investigated systematically. The study explores both parallel and valley configurations of these hydrocarbons to understand their stability, charge transfer, and electronic properties. The band structure and PDOS studies reveal that the parallel configurations lead to significant modifications in the electronic properties of hydrogenated TE-C36 nanosheets, resulting in lower band gaps and enhanced conductivity. The outcome suggests that TE-C36 nanosheet is a suitable base material to detect the presence of anthracene, fluoranthene, and phenanthrene in the vicinity.
期刊介绍：
Structural Chemistry is an international forum for the publication of peer-reviewed original research papers that cover the condensed and gaseous states of matter and involve numerous techniques for the determination of structure and energetics, their results, and the conclusions derived from these studies. The journal overcomes the unnatural separation in the current literature among the areas of structure determination, energetics, and applications, as well as builds a bridge to other chemical disciplines. Ist comprehensive coverage encompasses broad discussion of results, observation of relationships among various properties, and the description and application of structure and energy information in all domains of chemistry.
We welcome the broadest range of accounts of research in structural chemistry involving the discussion of methodologies and structures,experimental, theoretical, and computational, and their combinations. We encourage discussions of structural information collected for their chemicaland biological significance.
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