Abstract
We study structural and chemisorption properties of pure and doped noble metal clusters by means of first-principles density functional calculations, based on norm-conserving pseudo-potentials and numerical atomic basis sets. First, we show that, together with relativistic effiects, the level of theory, that is, the use of GGA or LDA exchange-correlation functionals, is of paramount importance to determine the onset of three dimensional structures in Au clusters, whereas for Ag or Cu clusters it is not so critical. Second, within the GGA framework, we find cage-like stable structures for neutral Au18, Au20, Au32, Au50, and Au162.
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