Optical Absorption Spectra of Ag11 Isomers by First-Principles Theoretical Spectroscopy with Time-dependent Density Functional Theory

Details Optical Absorption Spectra of Ag11 Isomers by First-Principles Theoretical Spectroscopy with Time-dependent Density Functional Theory Optical Absorption Spectra of Ag11 Isomers by First-Principles Theoretical Spectroscopy with Time-dependent Density Functional Theory

2008-02-22

arxiv.org/abs/0802.3325v1

Physics

Atomic and Molecular Clusters

6 pages, 3 color figures, submitted to Chem. Phys. Lett

Scientific paper

10.1140/epjd/e2008-00244-6

The optical absorption spectrum of the three most stable isomers of the Ag11 system was calculated using the time-dependent density functional theory, with the generalized gradient approximation for the exchange and correlation potential, and a relativistic pseudopotential parametrization for the modelling of the ion-electron interaction. The computational scheme is based on a real space code, where the photoabsorption spectrum is calculated by using the formalism developed by Casida. The significantly different spectra of the three isomers permit the identification of the ground-state configuration predominantly present in the laboratory beams in base to a comparison between the calculated photoabsorption spectrum of the most stable configuration of Ag11 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.

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