UV-visible absorption spectra of metallic clusters from TDDFT calculations*
Institut Lumière Matière, UMR 5306 Université Lyon 1-CNRS, Université de Lyon, 69622 Villeurbanne Cedex, France
Received: 18 July 2012
Received in final form: 20 November 2012
Published online: 5 February 2013
Absorption spectra of both pure silver or nickel clusters (Agn,n = 6−55, Nip,p = 8−12) and mixed silver-nickel clusters (AgnNin,n = 3−6) are investigated in the framework of the time-dependent density functional theory (TDDFT) with the use of the functional CAM-B3LYP. The spectra of silver nickel clusters are compared to those of pure silver and nickel clusters. An interpretation of spectroscopic patterns in terms of contribution from s- and d-type excitations is presented. In particular the d electrons of nickel atoms are found to play a crucial role in the optical transitions in Ni-rich systems.
Key words: Topical issue: ISSPIC 16 - 16th International Symposium on Small Particles and Inorganic Clusters. Guest editors: Kristiaan Temst, Margriet J. Van Bael, Ewald Janssens, H.-G. Boyen and Françoise Remacle
© EDP Sciences, Società Italiana di Fisica and Springer-Verlag 2013