TDDFT Study of the Optical Absorption Spectra of Bare Gold Clusters

被引：43

作者：

Burgess, Robertson W. ^{[1
]}

Keast, Vicki J. ^{[1
]}

机构：

[1] Univ Newcastle, Sch Math & Phys Sci, Callaghan, NSW 2308, Australia

来源：

JOURNAL OF PHYSICAL CHEMISTRY C | 2014年 / 118卷 / 06期

关键词：

SURFACE-PLASMON RESONANCE; NOBLE-METAL CLUSTERS; SILVER NANOPARTICLES; SIZE; SHAPE; NANOCRYSTALS; MOLECULES; SMALLER; SERIES; MODEL;

D O I：

10.1021/jp408545c

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070305 [高分子化学与物理];

摘要：

Time-dependent density functional theory (TDDFT) was used to calculate the optical absorption spectra of gold clusters of 20-171 atoms. The spectra for the smallest clusters agree with previous results, and the spectra for the largest clusters show features consistent with classical Mie theory. The systematic exploration of particles of sizes within these two extremes has allowed the trends linking optical absorption spectra and particle size and symmetry to be identified. A transition from molecular-like spectra to a more classical response is observed.

引用

页码：3194 / 3201

页数：8

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