Optical absorption spectra of Ag-11 isomers : First-principles theoretical spectroscopy with time-dependent density functional theory

The optical absorption spectra of the three most; stable structural isomers of the Ag-11 cluster were calculated using the time-dependent, density functional theory within the Casida formalism. The slightly different, spectra, of the isomers may permit the identification of the ground-stale configuration predominantly present in the laboratory beams based on a direct comparison between the calculated photoabsorptiou response for the Ag-11 isomers and the measured spectra of medium-size silver clusters trapped in noble gas Ar and Ne matrices at different, temperatures.

This assignment is confirmed by the fact, that this isomer has the lowest calculated energy.