Adsorption of glucose, dopamine, and uric acid on N-doped WSe2 monolayers: Potential applications

The electronic, magnetic, and optical properties of N-doped WSe2 monolayers and their adsorption with glucose, dopamine, and uric acid molecules are systematically investigated using density functional theory (DFT) via the Vienna Ab initio Simulation Package (VASP). All systems are found to be structurally stable and exhibit magnetic metallic behavior. While intrinsic magnetism in the N-doped WSe2 is weak, it increases upon adsorption of glucose and uric acid, and remains nearly unchanged with dopamine. Detailed analyses of partial density of states, charge density differences, dielectric functions, absorption coefficients, and joint density of states (JDOS) reveal notable variations across adsorption configurations. These findings highlight the potential of N-doped WSe2 monolayers for applications in biosensing, biomedical devices, pharmaceutical detection, and nanoelectronics.
, , # Adsorption of glucose, dopamine, and uric acid on N-doped WSe2 monolayers: Potential applications

## Dataset overview

This dataset supports the article **“Adsorption of glucose, dopamine, and uric acid on N-doped WSe₂ monolayers: Potential applications”**.\
The data were generated using density functional theory (DFT) calculations to investigate the adsorption behavior of glucose, dopamine, and uric acid molecules on N-doped WSe₂ monolayers.

The dataset is intended to support interpretation, reuse, and reanalysis of the computational results reported in the associated manuscript.

**Dataset DOI:** [https://doi.org/10.5061/dryad.05qfttff8](https://doi.org/10.5061/dryad.05qfttff8)

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## Description of methods

All calculations were performed using density functional theory (DFT) as implemented in the Vienna Ab initio Simulation Package (VASP).\
A WSe₂ monolayer was constructed and nitrogen doping was introduced by substituting a selenium atom with a nitrogen atom. Biomolecules (gl...,

本研究采用基于维也纳从头算模拟包(Vienna Ab initio Simulation Package, VASP)的密度泛函理论(density functional theory, DFT)，系统探究了氮掺杂二硒化钨(N-doped WSe₂)单层的电子、磁学与光学性质，以及其与葡萄糖、多巴胺和尿酸分子的吸附行为。所有体系均表现出结构稳定性，并呈现磁金属特性。本征氮掺杂二硒化钨的本征磁性较弱，但吸附葡萄糖与尿酸后磁性增强，吸附多巴胺后磁性基本保持不变。对部分态密度、电荷密度差、介电函数、吸收系数以及联合态密度(joint density of states, JDOS)的详细分析显示，不同吸附构型间存在显著差异。上述研究结果表明，氮掺杂二硒化钨单层在生物传感、生物医学器件、药物检测以及纳米电子学领域具有应用潜力。

# 葡萄糖、多巴胺及尿酸在氮掺杂二硒化钨单层上的吸附：潜在应用
## 数据集概述
本数据集支撑论文**《葡萄糖、多巴胺及尿酸在氮掺杂二硒化钨单层上的吸附：潜在应用》**。
本数据集通过密度泛函理论(DFT)计算生成，用于探究葡萄糖、多巴胺与尿酸分子在氮掺杂二硒化钨单层上的吸附行为。
本数据集旨在助力相关论文报道的计算结果的解读、复用与再分析。
**数据集DOI：** [https://doi.org/10.5061/dryad.05qfttff8](https://doi.org/10.5061/dryad.05qfttff8)

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## 方法说明
所有计算均采用维也纳从头算模拟包(VASP)实现的密度泛函理论(DFT)完成。
本研究构建了二硒化钨(WSe₂)单层，并通过以氮原子取代硒原子的方式引入氮掺杂。生物分子（葡萄糖……