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首页> 外文期刊>Physical review. B, Condensed Matter And Materials Physics >Size dependence of the static polarizabilities and absorption spectra of Ag_n (n=2-8) clusters
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Size dependence of the static polarizabilities and absorption spectra of Ag_n (n=2-8) clusters

机译：Ag_n（n = 2-8）团簇的静态极化率和吸收光谱的尺寸依赖性

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摘要

Static polarizabilities and optical absorption spectra of ground state structures of Ag_n clusters (n=2-8) are investigated from first principles within static and time-dependent density functional theory. The static polarizabilities of the clusters with less than 7 atoms exhibit even-odd oscillations. The polarizabilities of Ag_7 and Ag_8 are very close and noticeably lower. This change in the behavior of the static polarizability is correlated with the transition from two-dimensional to three-dimensional structures at n=7. The optical spectra calculated within the time-dependent local density approximation indicate sharp excitations in the 3-5 eV region. These are associated mainly with s electrons, although d electrons also affect the spectra by quenching the oscillator strengths through screening of the s electrons and by getting partially involved in the excitations. The calculated optical spectra are in good agreement with the available experimental data and results from earlier theoretical studies.
机译：从静态和时变密度泛函理论的第一原理出发，研究了Ag_n团簇（n = 2-8）的基态结构的静态极化率和光吸收光谱。少于7个原子的簇的静态极化率表现出奇偶振荡。 Ag_7和Ag_8的极化率非常接近并且明显更低。静态极化率行为的这种变化与n = 7时从二维结构到三维结构的转变相关。在随时间变化的局部密度近似值范围内计算的光谱表明在3-5 eV范围内有剧烈的激发。这些电子主要与s电子有关，尽管d电子也通过屏蔽s电子并通过部分参与激发来淬灭振荡器强度，从而影响光谱。计算的光谱与可用的实验数据和早期理论研究的结果非常吻合。

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