2008/02/22 by Jose I. Martinez, José I. Martínez, Eva M. Fernandez +1 · 6 citations
Chemistry · Earth and Planetary Sciences · Materials Science · Physics and Astronomy · #Absorption (acoustics) #Absorption spectroscopy #Advanced Chemical Physics Studies #Analytical Chemistry (journal) #Atomic physics #Catalytic Processes in Materials Science #Chemistry #Cis–trans isomerism #Cluster (spacecraft) #Computational chemistry #Density functional theory #Formalism (music) #Ground state #Molecular physics #Optical spectra #Optics #Organic chemistry #Physics #Spectral line #Stereochemistry #Structural isomer #nanoparticles nucleation surface interactions #physics.atm-clus
paper · pdf · doi:10.1140/epjd/e2008-00244-6
published in The European Physical Journal D 52(1-3), 199-202 (Springer Science+Business Media) · 6 pages, 3 color figures, submitted to Chem. Phys. Lett
arxiv created 2008/02/22 · openalex publication_date 2009/01/24 · arxiv updated 2009/12/01 · openalex created_date 2016/06/24 · openalex updated_date 2026/08/05
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.