TDDFT calculation for photoabsorption spectra of Lin (n=2–11,20n=2–11,20) clusters

The photoabsorption spectra have been calculated for Lin (n=2–11,20n=2–11,20) clusters based on a real-space, real-time implementation of time-dependent density functional theory (TDDFT). The calculated results are in very good agreement with available experimental spectra. The photoabsorption spectra of two characteristic Li5 isomers are taken as a sample to give a good show of quantum size effect of metal clusters. Furthermore, the effect of packing and growth of Lin clusters on the photoabsorption spectra is discussed.

► The photoabsorption spectra of Li clusters are calculated systematically. ► The calculated results are in very good agreement with available experimental spectra. ► The effect of packing and growth of clusters on photoabsorption spectra is discussed.