Simulated gold clusters and relative extended x-ray-absorption fine-structure spectra

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Abstract
Using a tight-binding many-body potential we estimated classical ground states for gold clusters of various structures and sizes. Cluster contractions are observed as expected. We obtained cluster vibrational properties at very low temperature by evaluating phonon spectra in the pure harmonic approximation. Finally we simulated extended x-ray-absorption fine structure for both the icosahedral and the fcc structures. At sizes corresponding to the closed shells in the icosahedral and cuboctahedral packages, the icosahedral clusters turn out to be more cohesive than the corresponding fcc ones. Critical comparison with available experimental data suggests the presence of such structures in samples obtained by evaporation.