Energetic and molecular structural properties of small gold clusters

Abstract:

A systematic study of the structural and energetic properties of gold clusters, ranging from monomer to hexamer, is performed. For the calculations, density functional theory is employed, using the B3LYP functional, and the basis set used for the gold atoms is the effective core potential of Stevens, Basch and Krauss (ECP-121G). After exploring the potential energy surface, optimized geometric parameters and energies have been calculated for several stable configurations. With the exception of the hexamer cluster, the results obtained are qualitatively similar to those reported for alkali metal clusters.

Año de publicación:

2003

Keywords:

• Gold clusters
• Electron Core potential
• density functional theory
• structural properties

Fuente:

scopus

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