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首页> 外文期刊>The Journal of Chemical Physics >Optical absorption of small copper clusters in neon: Cu_n, (n 1-9)
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Optical absorption of small copper clusters in neon: Cu_n, (n 1-9)

机译：氖中小的铜团簇的光吸收：Cu_n，（n 1-9）

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摘要

We present optical absorption spectra in the UV-visible range (1.6 eV ≤ ?ω 5.5 eV) of mass selected neutral copper clusters Cu _n(n = 1-9) embedded in a solid neon matrix at 7 K. The atom and the dimer have already been measured in neon matrices, while the absorption spectra for sizes between Cu_3 and Cu_9 are entirely (n = 6-9) or in great part new. They show a higher complexity and a larger number of transitions distributed over the whole energy range compared to similar sizes of silver clusters. The experimental spectra are compared to the time dependent density functional theory (TD-DFT) implemented in the TURBOMOLE package. The analysis indicates that for energies larger than 3 eV the transitions are mainly issued from d-type states; however, the TD-DFT scheme does not reproduce well the detailed structure of the absorption spectra. Below 3 eV the agreement for transitions issued from s-type states is better.
机译：我们展示了在7 K下嵌入固体霓虹灯基质中的质量选择的中性铜簇Cu _n（n = 1-9）在紫外可见范围内（1.6 eV≤？ω5.5 eV）的光吸收光谱。原子和二聚体已经在氖气矩阵中进行了测量，而Cu_3和Cu_9之间尺寸的吸收光谱完全是（n = 6-9）或很大一部分是新的。与类似大小的银团簇相比，它们显示出更高的复杂度，并且在整个能量范围内分布的过渡次数更多。将实验光谱与在TURBOMOLE软件包中实现的随时间变化的密度泛函理论（TD-DFT）进行了比较。分析表明，对于大于3 eV的能量，跃迁主要来自d型态;跃迁主要来自d型态。但是，TD-DFT方案不能很好地再现吸收光谱的详细结构。低于3 eV，从s型状态发出的转换协议更好。

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