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物理学报  2013 

First principles study of structures, static polarizabilities and optical absorption spectra of Cun-1Au (n=2–10) clusters
Cun-1Au (n=2–10)团簇结构、静态极化率及吸收光谱的第一性原理研究

Keywords: mixed noble metal clusters,static polarizabilities,B3LYP-TDDFT,optical absorption spectra
贵金属混合团簇
,静态极化率,B3LYP-TDDFT,吸收光谱

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Abstract:

The structures of Cun-1Au clusters are examined using the genetic algorithm, and the static polarizabilities and optical absorption spectra are investigated by first principles computations within the static and time-dependent versions of the density functional theory. The static polarizabilities decrease after being doped by one Au atom due to the strengthened screening effect of d electrons, which can also be weakened by three-dimensional structures. The optical spectra computed within the time-dependent density functional theory indicate that the screening effect also leads to the quenching of oscillator strengths. A deeper analysis of d-orbit indicates d-orbit is the main contributor in the optical excitation while its growing up is not directly influenced by the strengthened screening effect. The research on Cu6-nAun (n=0–6) clusters in a fixed size system verifies our arguments further. Our calculation results are in good agreement with the experimental data on the optical absorption spectra, which are closer to the experimental data than the earlier theoretical results.

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