中等尺寸钠团簇的离子结构和光吸收
Ionic structure and photoabsorption in medium sized sodium clusters
摘要：
给出了Na-7+、Na-27+和Na-41+的基态构型和光吸收光谱。采用非球形价电子处理的密度泛函理论，自洽地计算了Na-20以上中等尺寸钠团簇的离子结构和光吸收光谱.我们使用的本地赝势已被调整到实验体属性和原子3s水平的钠。我们的研究表明，基态的离子结构和等离子体共振的位置敏感地依赖于在计算中使用的赝势，这强调了它在两个步骤中一致使用的重要性。
英文摘要：
We present ground-state configurations and photoabsorption spectra of Na-7+, Na-27+ and Na-41+. Both the ionic structure and the photoabsorption spectra of medium-size sodium clusters beyond Na-20 have been calculated self-consistently with a nonspherical treatment of the valence electrons in density functional theory. We use a local pseudopotential that has been adjusted to experimental bulk properties and the atomic 3s level of sodium. Our studies have shown that both the ionic structure of the ground state and the positions of the plasmon resonances depend sensitively on the pseudopotential used in the calculation, which stresses the importance of its consistent use in both steps.
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