胶体质子纳米粒子的原子多尺度建模

IF 3.7 Q2 CHEMISTRY, PHYSICAL
Luca Nicoli, Sveva Sodomaco, Piero Lafiosca, Tommaso Giovannini* and Chiara Cappelli*, 
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引用次数: 0

摘要

本文提出了一种新颖的全原子多尺度经典方法,用于模拟实际尺寸的溶胶质子纳米粒子(NPs)的光学响应。该模型基于频率相关波动电荷和波动偶极子(ωFQFμ)和可极化波动电荷(FQ)经典力场的耦合,前者专门用于描述质子基底,后者则用于模拟溶解环境。由此产生的 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之间的相互作用,纳入了质子基底和溶剂之间的相互影响。ωFQFμ/FQ 与参考的 TD-DFTB/FQ 计算结果进行了验证,显示出卓越的准确性,尤其是在再现量子尺寸极限以下结构的质子共振频率偏移方面。通过模拟溶解在纯溶剂和混合溶剂中的均相和双金属 NPs 的光学响应,也证明了该方法的灵活性和可靠性。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Atomistic Multiscale Modeling of Colloidal Plasmonic Nanoparticles

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.

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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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