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The puzzling optical-absorption and photoelectron spectra of neutral and anionic Ag8 clusters
Dong Die1, Xu-Ying Shen1, Chong-Yao Song1
1School of Science, Xihua University, Chengdu 610039, China.
Abstract:
The optical absorption and photoelectron spectra (PES) of neutral and anionic Ag8 clusters have been studied using the particle-swarm optimization technique and time-dependent density functional theory. The results demonstrate that the enigmatic optical-absorption spectrum of neutral Ag8 cluster is derived from the ground state structure with Td symmetry rather than the almost degenerate isomer with D2d symmetry. The transitions at 3.57-3.65 eV should be ascribed to the neutral fragment cluster Ag7. Meantime, the optical-absorption and PES of neutral and anionic Ag8 cluster are for the first time given a reasonable unified explanation.
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