Size-dependent optical properties of tetrahedral copper nanoparticles: A CIS/DFT study

IF 3 3区化学 Q3 CHEMISTRY, PHYSICAL

Computational and Theoretical Chemistry Pub Date : 2025-10-03 DOI:10.1016/j.comptc.2025.115526

Gyun-Tack Bae

引用次数: 0

Abstract

The optical properties of tetrahedral copper nanoparticles (Cu₁₀-Cu₁₂₀) are studied using density functional theory and the configuration interaction singles method. The excitation energies were calculated for tetrahedral copper nanoparticles with different charge states. The resulting absorption spectra revealed size-dependent red-shifting of the maximum peaks, consistent with experimental and theoretical observations of localized surface plasmon resonance.

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四面体铜纳米颗粒尺寸相关光学性质：CIS/DFT研究

利用密度泛函理论和组态相互作用单峰方法研究了四面体铜纳米粒子（Cu10-Cu120）的光学性质。计算了具有不同电荷态的四面体铜纳米粒子的激发能。所得的吸收光谱显示最大峰的红移与尺寸有关，与局部表面等离子体共振的实验和理论观察一致。

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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来源期刊

Computational and Theoretical Chemistry CHEMISTRY, PHYSICAL-

CiteScore

4.20

自引率

10.70%

发文量

331

审稿时长

31 days

期刊介绍： Computational and Theoretical Chemistry publishes high quality, original reports of significance in computational and theoretical chemistry including those that deal with problems of structure, properties, energetics, weak interactions, reaction mechanisms, catalysis, and reaction rates involving atoms, molecules, clusters, surfaces, and bulk matter.