Atomistic Multiscale Modeling of Colloidal Plasmonic Nanoparticles.

IF 3.7 Q2 CHEMISTRY, PHYSICAL
ACS Physical Chemistry Au Pub Date : 2024-10-17 eCollection Date: 2024-11-27 DOI:10.1021/acsphyschemau.4c00052
Luca Nicoli, Sveva Sodomaco, Piero Lafiosca, Tommaso Giovannini, Chiara Cappelli
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引用次数: 0

Abstract

A novel fully atomistic multiscale classical approach to model the optical response of solvated real-size plasmonic nanoparticles (NPs) is presented. The model is based on the coupling of the Frequency Dependent Fluctuating Charges and Fluctuating Dipoles (ωFQFμ), specifically designed to describe plasmonic substrates, and the polarizable Fluctuating Charges (FQ) classical force field to model the solvating environment. The resulting ωFQFμ/FQ approach accounts for the interactions between the radiation and the NP, as well as with the surrounding solvent molecules, by incorporating mutual interactions between the plasmonic substrate and solvent. ωFQFμ/FQ is validated against reference TD-DFTB/FQ calculations, demonstrating remarkable accuracy, particularly in reproducing plasmon resonance frequency shifts for structures below the quantum-size limit. The flexibility and reliability of the approach are also demonstrated by simulating the optical response of homogeneous and bimetallic NPs dissolved in pure solvents and solvent mixtures.

胶体等离子体纳米粒子的原子多尺度模拟。
提出了一种新的全原子多尺度经典方法来模拟溶剂化实尺寸等离子体纳米粒子(NPs)的光学响应。该模型基于频率相关的波动电荷和波动偶极子(ωFQFμ)的耦合,专门用于描述等离子体衬底,以及极化波动电荷(FQ)经典力场来模拟溶剂化环境。所得的ωFQFμ/FQ方法考虑了辐射与NP之间的相互作用,以及与周围溶剂分子的相互作用,通过纳入等离子体衬底与溶剂之间的相互作用。ωFQFμ/FQ根据参考TD-DFTB/FQ计算进行验证,显示出显着的准确性,特别是在再现低于量子尺寸限制的结构的等离子体共振频移方面。通过模拟溶解在纯溶剂和溶剂混合物中的均质和双金属NPs的光学响应,也证明了该方法的灵活性和可靠性。
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来源期刊
CiteScore
3.70
自引率
0.00%
发文量
0
期刊介绍: ACS Physical Chemistry Au is an open access journal which publishes original fundamental and applied research on all aspects of physical chemistry. The journal publishes new and original experimental computational and theoretical research of interest to physical chemists biophysical chemists chemical physicists physicists material scientists and engineers. An essential criterion for acceptance is that the manuscript provides new physical insight or develops new tools and methods of general interest. Some major topical areas include:Molecules Clusters and Aerosols; Biophysics Biomaterials Liquids and Soft Matter; Energy Materials and Catalysis
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