• 文献检索
  • 文档翻译
  • 深度研究
  • 学术资讯
  • Suppr Zotero 插件Zotero 插件
  • 邀请有礼
  • 套餐&价格
  • 历史记录
应用&插件
Suppr Zotero 插件Zotero 插件浏览器插件Mac 客户端Windows 客户端微信小程序
定价
高级版会员购买积分包购买API积分包
服务
文献检索文档翻译深度研究API 文档MCP 服务
关于我们
关于 Suppr公司介绍联系我们用户协议隐私条款
关注我们

Suppr 超能文献

核心技术专利：CN118964589B侵权必究
粤ICP备2023148730 号-1Suppr @ 2026

文献检索

告别复杂PubMed语法，用中文像聊天一样搜索，搜遍4000万医学文献。AI智能推荐，让科研检索更轻松。

立即免费搜索

文件翻译

保留排版，准确专业，支持PDF/Word/PPT等文件格式，支持 12+语言互译。

免费翻译文档

深度研究

AI帮你快速写综述，25分钟生成高质量综述，智能提取关键信息，辅助科研写作。

立即免费体验

表面增强拉曼光谱（SERS）研究化学机制中密度泛函理论（DFT）的综述。

A review for DFT in chemical mechanism of SERS studies.

作者信息

Zozulya Aleksandr, Zyubin Andrey, Samusev Ilia

机构信息

Immanuel Kant Baltic Federal University, Kaliningrad, Russia.

出版信息

R Soc Open Sci. 2025 Jun 4;12(6):242000. doi: 10.1098/rsos.242000. eCollection 2025 Jun.

DOI:10.1098/rsos.242000
PMID:40469658
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC12133340/
Abstract

This review presents the state of the art in using density functional theory (DFT) to investigate the mechanism of chemical enhancement in surface enhanced Raman scattering (SERS). Computational DFT models have been shown to align well with experimental data and to be useful in their interpretation. In this context, the combined use of theoretical data and experimental SERS results can help explore the mechanisms contributing to chemical amplification. This review examines the application of DFT to estimate chemical enhancement of SERS under the following conditions: the presence of silver ions on the surface, the size and stability of metal clusters, the energy characteristics of the investigated molecule in the system from the cluster size in molecule-nanoparticle models, changes in the spatial orientation of the molecule on the nanoparticle surface depending on the concentration of molecules. Additionally, the review analyses the influence of the metal cluster shape and size in DFT calculations in simplified cluster systems. This information will be useful for researchers working with experimental SERS aspects.

摘要

本综述介绍了利用密度泛函理论（DFT）研究表面增强拉曼散射（SERS）中化学增强机制的最新进展。计算DFT模型已被证明与实验数据吻合良好，并有助于对实验数据进行解释。在此背景下，理论数据与实验SERS结果的结合使用有助于探索化学放大的机制。本综述考察了DFT在以下条件下用于估算SERS化学增强的应用：表面银离子的存在、金属簇的尺寸和稳定性、从分子-纳米颗粒模型中的簇尺寸来看系统中被研究分子的能量特征、分子在纳米颗粒表面的空间取向随分子浓度的变化。此外，本综述分析了简化簇系统中DFT计算中金属簇形状和尺寸的影响。这些信息将对从事SERS实验研究的人员有所帮助。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/739e/12133340/40b5ff18eb77/rsos.242000.f015.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/739e/12133340/67136f8e559e/rsos.242000.f001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/739e/12133340/32cf8ddaf0a1/rsos.242000.f002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/739e/12133340/0eb9cdab6b83/rsos.242000.f003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/739e/12133340/dd4bd59c2f05/rsos.242000.f004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/739e/12133340/be1a7f6f418d/rsos.242000.f005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/739e/12133340/eab3f9cbcf7c/rsos.242000.f006.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/739e/12133340/b107b071d6be/rsos.242000.f007.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/739e/12133340/1109c50fb8a7/rsos.242000.f008.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/739e/12133340/c5f9aadbc84d/rsos.242000.f009.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/739e/12133340/272ea9c498c5/rsos.242000.f010.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/739e/12133340/818b203ab181/rsos.242000.f011.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/739e/12133340/2970e5aac8cd/rsos.242000.f012.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/739e/12133340/b473cecff66c/rsos.242000.f013.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/739e/12133340/05fc09595dc6/rsos.242000.f014.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/739e/12133340/40b5ff18eb77/rsos.242000.f015.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/739e/12133340/67136f8e559e/rsos.242000.f001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/739e/12133340/32cf8ddaf0a1/rsos.242000.f002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/739e/12133340/0eb9cdab6b83/rsos.242000.f003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/739e/12133340/dd4bd59c2f05/rsos.242000.f004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/739e/12133340/be1a7f6f418d/rsos.242000.f005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/739e/12133340/eab3f9cbcf7c/rsos.242000.f006.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/739e/12133340/b107b071d6be/rsos.242000.f007.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/739e/12133340/1109c50fb8a7/rsos.242000.f008.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/739e/12133340/c5f9aadbc84d/rsos.242000.f009.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/739e/12133340/272ea9c498c5/rsos.242000.f010.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/739e/12133340/818b203ab181/rsos.242000.f011.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/739e/12133340/2970e5aac8cd/rsos.242000.f012.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/739e/12133340/b473cecff66c/rsos.242000.f013.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/739e/12133340/05fc09595dc6/rsos.242000.f014.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/739e/12133340/40b5ff18eb77/rsos.242000.f015.jpg

相似文献

1
A review for DFT in chemical mechanism of SERS studies.表面增强拉曼光谱（SERS）研究化学机制中密度泛函理论（DFT）的综述。
R Soc Open Sci. 2025 Jun 4;12(6):242000. doi: 10.1098/rsos.242000. eCollection 2025 Jun.
2
DFT and TD-DFT Study of the Chemical Effect in the SERS Spectra of Piperidine Adsorbed on Silver Colloidal Nanoparticles.哌啶吸附在银胶体纳米颗粒上的表面增强拉曼光谱中化学效应的密度泛函理论（DFT）和含时密度泛函理论（TD-DFT）研究
Nanomaterials (Basel). 2022 Aug 24;12(17):2907. doi: 10.3390/nano12172907.
3
SERS and DFT study of p-hydroxybenzoic acid adsorbed on colloidal silver particles.对羟基苯甲酸吸附在胶体银颗粒上的表面增强拉曼光谱（SERS）和密度泛函理论（DFT）研究
Cell Mol Biol (Noisy-le-grand). 2015 Oct 16;61(5):11-5.
4
SERS and DFT studies of 2-(trichloroacetyl)pyrrole chemisorbed on the surface of silver and gold coated thin films: In perspective of biosensor applications.基于银和金镀膜表面吸附的 2-(三氯乙酰基)吡咯的 SERS 和 DFT 研究：生物传感器应用视角。
J Mol Recognit. 2021 Nov;34(11):e2921. doi: 10.1002/jmr.2921. Epub 2021 Jul 7.
5
Can DFT Calculations Provide Useful Information for SERS Applications?DFT 计算能为 SERS 应用提供有用信息吗？
Molecules. 2023 Jan 6;28(2):573. doi: 10.3390/molecules28020573.
6
Theoretical vibrational Raman and surface-enhanced Raman scattering spectra of water interacting with silver clusters.水与银团簇相互作用的理论振动拉曼光谱和表面增强拉曼散射光谱。
Chemphyschem. 2014 Dec 15;15(18):4067-76. doi: 10.1002/cphc.201402454. Epub 2014 Sep 26.
7
Theoretical Procedure for Precise Evaluation of Chemical Enhancement in Molecular Surface-Enhanced Raman Scattering.分子表面增强拉曼散射中化学增强精确评估的理论程序
J Phys Chem C Nanomater Interfaces. 2024 Oct 17;128(43):18293-18304. doi: 10.1021/acs.jpcc.4c03491. eCollection 2024 Oct 31.
8
Conformational Selectivity of Merocyanine on Nanostructured Silver Films: Surface Enhanced Resonance Raman Scattering (SERRS) and Density Functional Theoretical (DFT) Study.部花青对纳米结构银膜的构象选择性：表面增强共振拉曼散射（SERRS）和密度泛函理论（DFT）研究
Front Chem. 2022 Jun 13;10:902585. doi: 10.3389/fchem.2022.902585. eCollection 2022.
9
Chemical Characterization and Molecular Dynamics Simulations of Bufotenine by Surface-Enhanced Raman Scattering (SERS) and Density Functional Theory (DFT).布福替尼的化学特征和分子动力学模拟通过表面增强拉曼散射（SERS）和密度泛函理论（DFT）。
J Phys Chem Lett. 2022 Jun 30;13(25):5831-5837. doi: 10.1021/acs.jpclett.2c01300. Epub 2022 Jun 21.
10
Improving 5-halouracils SERS detection driven by Watson & Crick pairing recognition. A spectroscopic & DFT study.由沃森-克里克碱基配对识别驱动的5-卤代尿嘧啶表面增强拉曼散射检测的改进。一项光谱学与密度泛函理论研究。
Spectrochim Acta A Mol Biomol Spectrosc. 2025 Sep 5;337:126091. doi: 10.1016/j.saa.2025.126091. Epub 2025 Mar 22.

本文引用的文献

1
Plasmonic trimers designed as SERS-active chemical traps for subtyping of lung tumors.设计为 SERS 活性化学陷阱的等离子体三聚体，用于肺肿瘤的亚型分类。
Nat Commun. 2024 Jul 12;15(1):5855. doi: 10.1038/s41467-024-50321-0.
2
SERS-Based Sensor Using Subnanometric Copper-Silver Mixed Clusters AgCu ( = 0-8) for Pyridine: A DFT Study.基于表面增强拉曼光谱的传感器：使用亚纳米级铜银混合团簇AgCu（= 0 - 8）检测吡啶的密度泛函理论研究
J Phys Chem A. 2024 Apr 18;128(15):2948-2959. doi: 10.1021/acs.jpca.3c08206. Epub 2024 Apr 10.
3
Unveiling the Crucial Role of Chemical Enhancement in the SERS Analysis of Amphetamine-Metal Interactions on Gold and Silver Surfaces: Importance of Selective Amplification of the Narrow Interval of Vibrational Modes.
揭示化学增强在金和银表面苯丙胺与金属相互作用的表面增强拉曼光谱分析中的关键作用：振动模式窄区间选择性放大的重要性
Anal Chem. 2024 Apr 9;96(14):5416-5427. doi: 10.1021/acs.analchem.3c05189. Epub 2024 Mar 7.
4
Density Functional Theory and Raman Spectroscopy Studies of Adsorption Sites of Au Nanoparticles with Alectinib.金纳米颗粒与阿来替尼吸附位点的密度泛函理论及拉曼光谱研究
Langmuir. 2023 Dec 26;39(51):19048-19055. doi: 10.1021/acs.langmuir.3c03241. Epub 2023 Dec 14.
5
Effects of Au and Au Adsorption Sites of Cyromazine-Au Complexes by Raman Spectroscopy and Density Functional Theory.通过拉曼光谱和密度泛函理论研究环丙氨嗪-金配合物中Au及Au吸附位点的影响
Langmuir. 2023 Oct 3;39(39):13968-13975. doi: 10.1021/acs.langmuir.3c01654. Epub 2023 Sep 21.
6
DFT Study of the Adsorption and SERS of Pyridine on MN (M, N = Cu, Ag) Tetrahedral Clusters.吡啶在MN（M、N = Cu、Ag）四面体簇上的吸附及表面增强拉曼光谱的密度泛函理论研究
J Phys Chem A. 2023 Aug 17;127(32):6697-6710. doi: 10.1021/acs.jpca.3c02368. Epub 2023 Aug 3.
7
TD-DFT, DFT, docking, MD simulations, and concentration-dependent SERS investigations of a bioactive trifluoromethyl derivative having human acetylcholinesterase and butyrylcholinesterase in silver colloids.在银胶体中对具有人乙酰胆碱酯酶和丁酰胆碱酯酶活性的三氟甲基衍生物进行 TD-DFT、DFT、对接、MD 模拟和浓度依赖性 SERS 研究。
J Mol Model. 2023 Aug 3;29(8):271. doi: 10.1007/s00894-023-05679-1.
8
Binding mechanism and SERS spectra of 5-fluorouracil on gold clusters.5-氟尿嘧啶在金簇上的结合机制及表面增强拉曼光谱
Front Chem. 2022 Dec 5;10:1050423. doi: 10.3389/fchem.2022.1050423. eCollection 2022.
9
Surface-enhanced Raman spectroscopy for detection of fentanyl and its analogs by using Ag-Au nanoparticles.基于 Ag-Au 纳米粒子的表面增强拉曼光谱法用于芬太尼及其类似物的检测。
Spectrochim Acta A Mol Biomol Spectrosc. 2023 Jan 15;285:121923. doi: 10.1016/j.saa.2022.121923. Epub 2022 Sep 26.
10
Application of DFT Calculations in Designing Polymer-Based Drug Delivery Systems: An Overview.离散傅里叶变换计算在基于聚合物的药物递送系统设计中的应用：综述。
Pharmaceutics. 2022 Sep 19;14(9):1972. doi: 10.3390/pharmaceutics14091972.