{"title":"Sensing properties of novel β-arsenic antimonene nanosheets towards allethrin and permethrin vapours—a first-principles investigation","authors":"M. Vaishnavi, V. Nagarajan, R. Chandiramouli","doi":"10.1007/s11224-025-02588-2","DOIUrl":null,"url":null,"abstract":"<div><p>Toxic insecticide vapours such as allethrin and permethrin pose significant threats to the environment. The current work brings us closer to insights on the detection of allethrin and permethrin using a new two-dimensional (2D) beta arsenic antimonene (β-AsSb) nanosheet as a vapour sensor. The structural stability of the buckled β-AsSb nanosheet is confirmed and exhibits an energy band gap of 2.304 eV. We used a semiconductor β-AsSb nanosheet as a base material to adsorb allethrin and permethrin. The variations in the electronic properties of β-AsSb nanosheet are tracked based on the charge transfer, projected density of states spectrum, charge density difference and electron localisation function results. Moreover, both allethrin and permethrin are physically adsorbed on β-AsSb nanosheet, as observed from the adsorption energy results. The adsorption/desorption of allethrin and permethrin on β-AsSb nanosheet makes it a suitable sensing element for allethrin and permethrin molecules.\n</p></div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"36 5","pages":"1615 - 1626"},"PeriodicalIF":2.2000,"publicationDate":"2025-08-18","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/s11224-025-02588-2","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
Toxic insecticide vapours such as allethrin and permethrin pose significant threats to the environment. The current work brings us closer to insights on the detection of allethrin and permethrin using a new two-dimensional (2D) beta arsenic antimonene (β-AsSb) nanosheet as a vapour sensor. The structural stability of the buckled β-AsSb nanosheet is confirmed and exhibits an energy band gap of 2.304 eV. We used a semiconductor β-AsSb nanosheet as a base material to adsorb allethrin and permethrin. The variations in the electronic properties of β-AsSb nanosheet are tracked based on the charge transfer, projected density of states spectrum, charge density difference and electron localisation function results. Moreover, both allethrin and permethrin are physically adsorbed on β-AsSb nanosheet, as observed from the adsorption energy results. The adsorption/desorption of allethrin and permethrin on β-AsSb nanosheet makes it a suitable sensing element for allethrin and permethrin molecules.
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.