新型 Au3 簇装饰砷烯纳米片对噻吩和甲硫醇检测的吸附行为研究:DFT 研究

IF 3 3区 化学 Q3 CHEMISTRY, PHYSICAL
Farag M.A. Altalbawy , Subbulakshmi Ganesan , I.A. Ariffin , Madan Lal , Rajni Verma , Safaa Mohammed Ibrahim , Mustafa Jassim Al-saray , Jaber Hameed Hussain , Mohammed Yaqob , Merwa Alhadrawi
{"title":"新型 Au3 簇装饰砷烯纳米片对噻吩和甲硫醇检测的吸附行为研究:DFT 研究","authors":"Farag M.A. Altalbawy ,&nbsp;Subbulakshmi Ganesan ,&nbsp;I.A. Ariffin ,&nbsp;Madan Lal ,&nbsp;Rajni Verma ,&nbsp;Safaa Mohammed Ibrahim ,&nbsp;Mustafa Jassim Al-saray ,&nbsp;Jaber Hameed Hussain ,&nbsp;Mohammed Yaqob ,&nbsp;Merwa Alhadrawi","doi":"10.1016/j.comptc.2024.114975","DOIUrl":null,"url":null,"abstract":"<div><div>First principles calculations were carried out to describe the interactions between Au<sub>n</sub>-arsenene nanosheets and methanethiol/thiophene molecules. Both Au-arsenene and Au<sub>3</sub>-arsenene nanosheets exhibit smaller band gap than the pure arsenene system due to the emergence of new energy bands near the Fermi level. Thus, the conductivity and sensor capabilities are significantly enhanced for the Au functionalized arsenene nanosheets. Calculated formation energies of −2.38 eV and −5.37 eV for Au-arsenene and Au<sub>3</sub>-arsenene nanosheets indicate their structural stability. The adsorption of methanethiol and thiophene molecules on the Au-arsenene substrates spontaneously occurs due to the negative calculated adsorption energies. Besides, thiophene molecule exhibits the highest adsorption energy (−0.52 eV) on the Au-arsenene substrate through its S atom strongly connected to the Au atom. The moderate adsorption energies indicate the shorter recovery times for sensing applications. Our work sheds light on the exploration of Au-arsenene as an effective candidate for sensing methanethiol and thiophene molecules.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1243 ","pages":"Article 114975"},"PeriodicalIF":3.0000,"publicationDate":"2024-11-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Investigation of the adsorption behaviors of novel Au3 cluster decorated arsenene nanosheets towards thiophene and methanethiol detection: A DFT study\",\"authors\":\"Farag M.A. Altalbawy ,&nbsp;Subbulakshmi Ganesan ,&nbsp;I.A. Ariffin ,&nbsp;Madan Lal ,&nbsp;Rajni Verma ,&nbsp;Safaa Mohammed Ibrahim ,&nbsp;Mustafa Jassim Al-saray ,&nbsp;Jaber Hameed Hussain ,&nbsp;Mohammed Yaqob ,&nbsp;Merwa Alhadrawi\",\"doi\":\"10.1016/j.comptc.2024.114975\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><div>First principles calculations were carried out to describe the interactions between Au<sub>n</sub>-arsenene nanosheets and methanethiol/thiophene molecules. Both Au-arsenene and Au<sub>3</sub>-arsenene nanosheets exhibit smaller band gap than the pure arsenene system due to the emergence of new energy bands near the Fermi level. Thus, the conductivity and sensor capabilities are significantly enhanced for the Au functionalized arsenene nanosheets. Calculated formation energies of −2.38 eV and −5.37 eV for Au-arsenene and Au<sub>3</sub>-arsenene nanosheets indicate their structural stability. The adsorption of methanethiol and thiophene molecules on the Au-arsenene substrates spontaneously occurs due to the negative calculated adsorption energies. Besides, thiophene molecule exhibits the highest adsorption energy (−0.52 eV) on the Au-arsenene substrate through its S atom strongly connected to the Au atom. The moderate adsorption energies indicate the shorter recovery times for sensing applications. Our work sheds light on the exploration of Au-arsenene as an effective candidate for sensing methanethiol and thiophene molecules.</div></div>\",\"PeriodicalId\":284,\"journal\":{\"name\":\"Computational and Theoretical Chemistry\",\"volume\":\"1243 \",\"pages\":\"Article 114975\"},\"PeriodicalIF\":3.0000,\"publicationDate\":\"2024-11-09\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Computational and Theoretical Chemistry\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S2210271X24005140\",\"RegionNum\":3,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"CHEMISTRY, PHYSICAL\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Computational and Theoretical Chemistry","FirstCategoryId":"92","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S2210271X24005140","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

摘要

第一性原理计算描述了 Aun-arsenene 纳米片与甲硫醇/噻吩分子之间的相互作用。由于在费米水平附近出现了新的能带,Au-砒霜烯和 Au3-砒霜烯纳米片都显示出比纯砒霜烯系统更小的带隙。因此,金功能化砷烯纳米片的电导率和传感器功能显著增强。Au-arsenene 和 Au3-arsenene 纳米片的计算形成能分别为 -2.38 eV 和 -5.37 eV,这表明它们具有稳定的结构。由于计算得出的吸附能为负值,甲硫醇和噻吩分子会自发地吸附在金-烯烃基底上。此外,噻吩分子通过其与金原子紧密相连的 S 原子在金-烯基底上显示出最高的吸附能(-0.52 eV)。适中的吸附能表明传感应用的恢复时间更短。我们的工作为探索金-烯烃作为传感甲硫醇和噻吩分子的有效候选材料提供了启示。
本文章由计算机程序翻译,如有差异,请以英文原文为准。

Investigation of the adsorption behaviors of novel Au3 cluster decorated arsenene nanosheets towards thiophene and methanethiol detection: A DFT study

Investigation of the adsorption behaviors of novel Au3 cluster decorated arsenene nanosheets towards thiophene and methanethiol detection: A DFT study
First principles calculations were carried out to describe the interactions between Aun-arsenene nanosheets and methanethiol/thiophene molecules. Both Au-arsenene and Au3-arsenene nanosheets exhibit smaller band gap than the pure arsenene system due to the emergence of new energy bands near the Fermi level. Thus, the conductivity and sensor capabilities are significantly enhanced for the Au functionalized arsenene nanosheets. Calculated formation energies of −2.38 eV and −5.37 eV for Au-arsenene and Au3-arsenene nanosheets indicate their structural stability. The adsorption of methanethiol and thiophene molecules on the Au-arsenene substrates spontaneously occurs due to the negative calculated adsorption energies. Besides, thiophene molecule exhibits the highest adsorption energy (−0.52 eV) on the Au-arsenene substrate through its S atom strongly connected to the Au atom. The moderate adsorption energies indicate the shorter recovery times for sensing applications. Our work sheds light on the exploration of Au-arsenene as an effective candidate for sensing methanethiol and thiophene molecules.
求助全文
通过发布文献求助,成功后即可免费获取论文全文。 去求助
来源期刊
CiteScore
4.20
自引率
10.70%
发文量
331
审稿时长
31 days
期刊介绍: Computational and Theoretical Chemistry publishes high quality, original reports of significance in computational and theoretical chemistry including those that deal with problems of structure, properties, energetics, weak interactions, reaction mechanisms, catalysis, and reaction rates involving atoms, molecules, clusters, surfaces, and bulk matter.
×
引用
GB/T 7714-2015
复制
MLA
复制
APA
复制
导出至
BibTeX EndNote RefMan NoteFirst NoteExpress
×
提示
您的信息不完整,为了账户安全,请先补充。
现在去补充
×
提示
您因"违规操作"
具体请查看互助需知
我知道了
×
提示
确定
请完成安全验证×
copy
已复制链接
快去分享给好友吧!
我知道了
右上角分享
点击右上角分享
0
联系我们:info@booksci.cn Book学术提供免费学术资源搜索服务,方便国内外学者检索中英文文献。致力于提供最便捷和优质的服务体验。 Copyright © 2023 布克学术 All rights reserved.
京ICP备2023020795号-1
ghs 京公网安备 11010802042870号
Book学术文献互助
Book学术文献互助群
群 号:481959085
Book学术官方微信