TDDFT Study of the Optical Absorption Spectra of Bare Gold Clusters

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• 作者：Robertson W. Burgess ; Vicki J. Keast
• 刊名：Journal of Physical Chemistry C
• 出版年：2014
• 出版时间：February 13, 2014
• 年：2014
• 卷：118
• 期：6
• 页码：3194-3201
• 全文大小：452K
• ISSN：1932-7455

文摘

Time-dependent density functional theory (TDDFT) was used to calculate the optical absorption spectra of gold clusters of 20鈥?71 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.