Conference paper
Part of the Progress in Theoretical Chemistry and Physics book series (PTCP, volume 15)


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.


Generalize Gradient Approximation Gold Cluster Density Functional Theory Study Neutral Cluster Transition Metal Element 
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Copyright information

© Springer 2006

Authors and Affiliations

    • 1
    • 2
    • 3
  1. 1.Departamento de Física Teórica, Atómica y Óptica, Facultad de CienciasUniversidad de ValladolidValladolidSpain
  2. 2.Departamento de Matemáticas y Computación, Escuela Politécnica SuperiorUniversidad de BurgosBurgosSpain
  3. 3.Departamento de Física Teórica, Atómica y Óptica, Facultad de CienciasUniversidad de ValladolidValladolidSpain

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