Optical properties of Cu, Ag, and Au nanoparticles with different sizes and shapes

Fotios I. Michos, Alexandros G. Chronis, Christos S. Garoufalis, Michael M. Sigalas
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引用次数: 0

Abstract

The absorption spectra of various sizes of nanoparticles of copper (Cu), silver (Ag), and gold (Au) are theoretically investigated. The density functional theory (DFT), time-dependent DFT (TDDFT), and real-time TDDFT are used to demonstrate how size and shape affect their optical properties and how these are evolved as the number of atoms increases. For this reason, the focus was turned on almost spherical nanoparticles cut out from the corresponding crystal structure (called 0D), elongated ones (1D), and flattened ones (2D). The nature of the observed absorption peaks is further analyzed with the help of transition contribution maps and induced density plots which help us identify the emergence of probable plasmonic resonances as the size of the nanoparticles increases.

不同尺寸和形状的铜、银和金纳米粒子的光学特性
从理论上研究了各种尺寸的铜(Cu)、银(Ag)和金(Au)纳米粒子的吸收光谱。密度泛函理论(DFT)、时变 DFT(TDDFT)和实时 TDDFT(RT-TDDFT)被用来证明尺寸和形状如何影响它们的光学特性,以及这些特性如何随着原子数量的增加而演变。因此,研究重点转向了从相应晶体结构中切割出来的近似球形的 NPs(称为 0D)、拉长的 NPs(1D)和扁平的 NPs(2D)。在过渡贡献图(TCM)和诱导密度图的帮助下,我们进一步分析了观察到的吸收峰的性质,这有助于我们确定随着纳米粒子尺寸的增大,可能出现的等离子体共振。本文受版权保护。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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CiteScore
0.70
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