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VIBRATIONAL MODES IN SMALL Ag-n, Au-n CLUSTERS: A FIRST PRINCIPLE CALCULATION

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2009-12-20
Aktuerk, Olcay Uezengi
GÜLSEREN, Oğuz
Tomak, Mehmet
Although the stable structures and other physical properties of small Ag-n and Au-n, were investigated in the literature, phonon calculations are not done yet. In this work, we present plane-wave pseudopotential calculations based on density-functional formalism. The effect of using the generalized gradient approximation (GGA) and local density approximation (LDA) to determine the geometric and electronic structure and normal mode calculations of Ag-n and Au-n, is studied up to eight atoms. Pure Au-n and Ag-n clusters favor planar configurations. We calculated binding energy per atom. We have also calculated the normal mode calculations and also scanning tunneling microscope (STM) images for small clusters for the first time.