Farag M. A. Altalbawy, Mohammed Ayad Alboreadi, Mamata Chahar, Subhash Chandra, Renuka Jyothi S., Lakshay Bareja, Suman Saini, Zainab Ahmed Hamodi, Hussein Ghafel Shakie, Ali Jobeer, Laith Abualigah
{"title":"利用Irn （n = 1-3）簇修饰MoSe2单层结构以增强对尼古丁和三甲胺分子的检测：理论研究","authors":"Farag M. A. Altalbawy, Mohammed Ayad Alboreadi, Mamata Chahar, Subhash Chandra, Renuka Jyothi S., Lakshay Bareja, Suman Saini, Zainab Ahmed Hamodi, Hussein Ghafel Shakie, Ali Jobeer, Laith Abualigah","doi":"10.1007/s11224-024-02424-z","DOIUrl":null,"url":null,"abstract":"<div><p>In this study, the adsorption properties of MoSe<sub>2</sub> nanosheets for sensing and trapping nitrogen containing nicotine (NT) and trimethylamine (TMA) molecules were examined through the periodic density functional theory (DFT) calculations. The interaction and sense effect of these molecules on the geometrical and electronic properties of the Ir cluster modified MoSe<sub>2</sub> nanosheets are analyzed. The variations in the energy gap after the adsorption of molecules could excellently describe the electrical conductivity of the sensor. Our calculations revealed that Ir binding to the T<sub>Mo</sub> site results in the most energetically stable structure, and also, NT/TMA adsorption on this site presents more stable adsorption complexes. The large concentration of electron density around the attached Ir atom and the newly formed Ir-Se bonds indicates the strong adsorption and connection between them. Based on the provided insights, we can suggest the novel Ir-modified MoSe<sub>2</sub> nanosheets as potential sensors of nicotine and trimethylamine molecules.</p></div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"36 3","pages":"1029 - 1043"},"PeriodicalIF":2.1000,"publicationDate":"2024-12-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Engineering the structure of MoSe2 monolayers by Irn (n = 1–3) clusters for enhancing the detection of nicotine and trimethylamine molecules: a theoretical study\",\"authors\":\"Farag M. A. Altalbawy, Mohammed Ayad Alboreadi, Mamata Chahar, Subhash Chandra, Renuka Jyothi S., Lakshay Bareja, Suman Saini, Zainab Ahmed Hamodi, Hussein Ghafel Shakie, Ali Jobeer, Laith Abualigah\",\"doi\":\"10.1007/s11224-024-02424-z\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>In this study, the adsorption properties of MoSe<sub>2</sub> nanosheets for sensing and trapping nitrogen containing nicotine (NT) and trimethylamine (TMA) molecules were examined through the periodic density functional theory (DFT) calculations. The interaction and sense effect of these molecules on the geometrical and electronic properties of the Ir cluster modified MoSe<sub>2</sub> nanosheets are analyzed. The variations in the energy gap after the adsorption of molecules could excellently describe the electrical conductivity of the sensor. Our calculations revealed that Ir binding to the T<sub>Mo</sub> site results in the most energetically stable structure, and also, NT/TMA adsorption on this site presents more stable adsorption complexes. The large concentration of electron density around the attached Ir atom and the newly formed Ir-Se bonds indicates the strong adsorption and connection between them. Based on the provided insights, we can suggest the novel Ir-modified MoSe<sub>2</sub> nanosheets as potential sensors of nicotine and trimethylamine molecules.</p></div>\",\"PeriodicalId\":780,\"journal\":{\"name\":\"Structural Chemistry\",\"volume\":\"36 3\",\"pages\":\"1029 - 1043\"},\"PeriodicalIF\":2.1000,\"publicationDate\":\"2024-12-13\",\"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/s11224-024-02424-z\",\"RegionNum\":4,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"CHEMISTRY, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Structural Chemistry","FirstCategoryId":"92","ListUrlMain":"https://link.springer.com/article/10.1007/s11224-024-02424-z","RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
Engineering the structure of MoSe2 monolayers by Irn (n = 1–3) clusters for enhancing the detection of nicotine and trimethylamine molecules: a theoretical study
In this study, the adsorption properties of MoSe2 nanosheets for sensing and trapping nitrogen containing nicotine (NT) and trimethylamine (TMA) molecules were examined through the periodic density functional theory (DFT) calculations. The interaction and sense effect of these molecules on the geometrical and electronic properties of the Ir cluster modified MoSe2 nanosheets are analyzed. The variations in the energy gap after the adsorption of molecules could excellently describe the electrical conductivity of the sensor. Our calculations revealed that Ir binding to the TMo site results in the most energetically stable structure, and also, NT/TMA adsorption on this site presents more stable adsorption complexes. The large concentration of electron density around the attached Ir atom and the newly formed Ir-Se bonds indicates the strong adsorption and connection between them. Based on the provided insights, we can suggest the novel Ir-modified MoSe2 nanosheets as potential sensors of nicotine and trimethylamine 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.
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