Electronic analysis of 1-ethyl-3-methyl imidazolium halide adsorption on AlN nanoflakes

IF 3 4区生物学 Q2 BIOCHEMICAL RESEARCH METHODS Journal of molecular graphics & modelling Pub Date : 2025-03-31 DOI:10.1016/j.jmgm.2025.109041

Jabir H. Al-Fahemi , Kamal A. Soliman

{"title":"Electronic analysis of 1-ethyl-3-methyl imidazolium halide adsorption on AlN nanoflakes","authors":"Jabir H. Al-Fahemi , Kamal A. Soliman","doi":"10.1016/j.jmgm.2025.109041","DOIUrl":null,"url":null,"abstract":"<div><div>This study explores the interaction of AlN nanoflakes with ionic liquids (ILs) consisting of 1-ethyl-3-methylimidazolium cations and halide anions (fluoride, chloride, bromide), aiming to enhance AlN nanoflake performance in energy applications. ILs adsorb onto the nanoflake surface, with halide ions attaching to aluminum atoms, indicating strong interactions that improve the material's electronic properties. Adsorption energy is the highest for fluoride and lowest for chloride, reflecting the strength and proximity of interaction. Thermodynamic analysis shows the adsorption is exothermic, with fluoride exhibiting the most substantial interaction due to its small size and high electronegativity. This significantly alters the electronic properties of the nanoflake, increasing dipole moment, redistributing charge, and reducing the HOMO-LUMO gap. Additionally, the enhanced nonlinear optical (NLO) properties make these IL-modified AlN nanoflakes promising candidates for energy storage and optical applications. These changes suggest improved conductivity and potential for enhanced supercapacitor performance, offering valuable insights for optimizing AlN nanoflakes in energy storage.</div></div>","PeriodicalId":16361,"journal":{"name":"Journal of molecular graphics & modelling","volume":"138 ","pages":"Article 109041"},"PeriodicalIF":3.0000,"publicationDate":"2025-03-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of molecular graphics & modelling","FirstCategoryId":"99","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S1093326325001019","RegionNum":4,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"BIOCHEMICAL RESEARCH METHODS","Score":null,"Total":0}

引用次数: 0

Abstract

This study explores the interaction of AlN nanoflakes with ionic liquids (ILs) consisting of 1-ethyl-3-methylimidazolium cations and halide anions (fluoride, chloride, bromide), aiming to enhance AlN nanoflake performance in energy applications. ILs adsorb onto the nanoflake surface, with halide ions attaching to aluminum atoms, indicating strong interactions that improve the material's electronic properties. Adsorption energy is the highest for fluoride and lowest for chloride, reflecting the strength and proximity of interaction. Thermodynamic analysis shows the adsorption is exothermic, with fluoride exhibiting the most substantial interaction due to its small size and high electronegativity. This significantly alters the electronic properties of the nanoflake, increasing dipole moment, redistributing charge, and reducing the HOMO-LUMO gap. Additionally, the enhanced nonlinear optical (NLO) properties make these IL-modified AlN nanoflakes promising candidates for energy storage and optical applications. These changes suggest improved conductivity and potential for enhanced supercapacitor performance, offering valuable insights for optimizing AlN nanoflakes in energy storage.

Abstract Image

查看原文

微信好友朋友圈 QQ好友复制链接

本刊更多论文

1-乙基-3-甲基咪唑卤化物在AlN纳米片上吸附的电子分析

本研究探讨了AlN纳米片与由1-乙基-3-甲基咪唑阳离子和卤化物阴离子（氟、氯、溴）组成的离子液体（ILs）的相互作用，旨在提高AlN纳米片在能源应用中的性能。ILs吸附在纳米薄片表面，卤化物离子附着在铝原子上，表明强烈的相互作用改善了材料的电子性能。氟化物的吸附能最高，氯化物的吸附能最低，反映了相互作用的强度和接近程度。热力学分析表明，氟的吸附是放热的，由于其体积小，电负性高，因此表现出最显著的相互作用。这显著改变了纳米片的电子特性，增加了偶极矩，重新分配了电荷，减小了HOMO-LUMO间隙。此外，增强的非线性光学（NLO）特性使这些il修饰的AlN纳米片成为储能和光学应用的有希望的候选者。这些变化表明了电导率的提高和超级电容器性能的增强，为优化AlN纳米片在储能方面的应用提供了有价值的见解。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

求助全文

约1分钟内获得全文去求助

来源期刊

Journal of molecular graphics & modelling 生物-计算机：跨学科应用

CiteScore

5.50

自引率

6.90%

发文量

216

审稿时长

35 days

期刊介绍： The Journal of Molecular Graphics and Modelling is devoted to the publication of papers on the uses of computers in theoretical investigations of molecular structure, function, interaction, and design. The scope of the journal includes all aspects of molecular modeling and computational chemistry, including, for instance, the study of molecular shape and properties, molecular simulations, protein and polymer engineering, drug design, materials design, structure-activity and structure-property relationships, database mining, and compound library design. As a primary research journal, JMGM seeks to bring new knowledge to the attention of our readers. As such, submissions to the journal need to not only report results, but must draw conclusions and explore implications of the work presented. Authors are strongly encouraged to bear this in mind when preparing manuscripts. Routine applications of standard modelling approaches, providing only very limited new scientific insight, will not meet our criteria for publication. Reproducibility of reported calculations is an important issue. Wherever possible, we urge authors to enhance their papers with Supplementary Data, for example, in QSAR studies machine-readable versions of molecular datasets or in the development of new force-field parameters versions of the topology and force field parameter files. Routine applications of existing methods that do not lead to genuinely new insight will not be considered.