Joswig Jan-Ole, Tunturivuori Lasse O, Nieminen Risto M
Laboratory of Physics, Helsinki University of Technology, PO Box 1100, 02015 HUT, Finland.
J Chem Phys. 2008 Jan 7;128(1):014707. doi: 10.1063/1.2814161.
The photoabsorption spectra of a continuous series of Na(n) clusters (n<or=14, n=20, n=40) have been calculated using a time-dependent density-functional scheme. Accordingly, we present these spectra and show that they are in very good agreement with other theoretically and experimentally obtained photoabsorption spectra. Furthermore, we discuss the influence of the cluster structure on the photoabsorption spectrum for some selected clusters and present for several cluster sizes photoabsorption spectra of different geometrical isomers. The spectra of clusters with five or more atoms are dominated by a few large peaks which can be interpreted as collective plasmon excitations.
利用含时密度泛函方法计算了一系列连续的钠团簇(n≤14、n = 20、n = 40)的光吸收光谱。据此,我们展示了这些光谱,并表明它们与其他理论和实验得到的光吸收光谱非常吻合。此外,我们讨论了团簇结构对一些选定团簇光吸收光谱的影响,并给出了几种团簇尺寸下不同几何异构体的光吸收光谱。含有五个或更多原子的团簇光谱由少数几个大峰主导,这些峰可解释为集体等离子体激元激发。