Investigation of the adsorption behavior of the adenine nucleobase molecules on the WS2 nanosheets and their transition metal (Co, Ni) modified structures via DFT

IF 3 3区化学 Q3 CHEMISTRY, PHYSICAL Computational and Theoretical Chemistry Pub Date : 2024-11-13 DOI:10.1016/j.comptc.2024.114983

Farag M.A. Altalbawy , Uday Abdul-Reda Hussein , Soumya V. Menon , Anjan Kumar , Bharti Kumari , Rajni Verma , G.V. Siva Prasad , Mohammed Ayad Alboreadi , Zainab Ahmed Hamodi , Hussein Ghafel Shakie , Muthna kereem

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Abstract

In this work, the adsorption and sensing properties of adenine nucleobases on the surface of WS₂ nanosheets modified with Co and Ni transition metals have been examined using the density functional theory (DFT) calculations. The adsorption energies and optimum distances of nucleobases towards the modified nanostructures have been evaluated to describe the structural stability. Because of negative and large adsorption energies, all the adsorption processes are spontaneous with chemisorption nature. Smaller band gap of the Co and Ni modified WS₂ nanosheets indicates relatively improved conductivity of these nanostructures compared with the pristine system. Based on spin-polarized calculations, the Co and Ni functionalized WS₂ nanosheets exhibit magnetic properties with large magnetic moments. This investigation demonstrated that Co and Ni modified WS₂ substrates possess superior sensing properties as compared to the pristine ones. Therefore, the sensor nanomaterial may be strongly utilized in detecting and biosensing of adenine nucleobases.

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通过 DFT 研究腺嘌呤核碱基分子在 WS2 纳米片及其过渡金属（Co、Ni）修饰结构上的吸附行为

在这项研究中，利用密度泛函理论（DFT）计算研究了腺嘌呤核碱基在钴和镍过渡金属修饰的 WS2 纳米片表面的吸附和传感特性。评估了核碱基对修饰纳米结构的吸附能和最佳吸附距离，以描述其结构稳定性。由于吸附能为负且较大，所有的吸附过程都是自发的化学吸附过程。与原始体系相比，钴和镍修饰的 WS2 纳米片的带隙较小，这表明这些纳米结构的导电性相对较好。根据自旋极化计算，Co 和 Ni 功能化的 WS2 纳米片具有大磁矩的磁性。这项研究表明，与原始 WS2 相比，Co 和 Ni 修饰的 WS2 基底具有更优越的传感性能。因此，这种传感器纳米材料可在腺嘌呤核碱基的检测和生物传感方面发挥重要作用。

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来源期刊

Computational and Theoretical Chemistry CHEMISTRY, PHYSICAL-

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.