Eur. Phys. J. D 52, 199-202 (2009)
https://doi.org/10.1140/epjd/e2008-00244-6

Optical absorption spectra of Ag ₁₁ isomers

First-principles theoretical spectroscopy with time-dependent density functional theory

¹ Center for Atomic-scale Materials Design, Dept. of Physics, Technical University of Denmark, DK-2800 Kgs. Lyngby, Denmark
² Department of Theoretical and Atomic Physics, University of Valladolid, 47011 Valladolid, Spain

Corresponding author: ^a jimartinez@fysik.dtu.dk

Received: 19 September 2008
Published online: 24 January 2009

Abstract

The optical absorption spectra of the three most stable structural isomers of the Ag₁₁ 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-state configuration predominantly present in the laboratory beams based on a direct comparison between the calculated photoabsorption response for the Ag₁₁ 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.