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Structure Determination of Small Metal Clusters by Density-Functional Theory and Comparison with Experimental Far-Infrared Spectra

C. Ratsch, A. Fielicke, J. Behler, M. Scheffler, G. von Helden and G. Meijer
University of California, Los Angeles, US

Keywords:
metal clusters, catalysis, DFT, spectra, structure

Abstract:
The far-infrared vibrational spectra for charged vanadium clusters with sizes of $3$ to $15$ atoms have been measured using infrared multiple photon dissociation of V$_n^+$Ar $longrightarrow$ V$_n^+$ $+$ Ar. Using density-functional theory (DFT) calculations, we calculated the ground state energy and vibrational spectra for a large number of stable and unstable geometries of such clusters. Comparison of the calculated vibrational spectra with those obtained in the experiment allows us to deduce the cluster size specific atomic structures.

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