Nano Science and Technology Institute
Nanotech 2005 Vol. 2
Nanotech 2005 Vol. 2
Technical Proceedings of the 2005 NSTI Nanotechnology Conference and Trade Show, Volume 2
 
Chapter 1: Nano Particles and Molecules
 

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

Authors:C. Ratsch, A. Fielicke, J. Behler, M. Scheffler, G. von Helden and G. Meijer
Affilation:University of California, Los Angeles, US
Pages:1 - 4
Keywords:metal clusters, catalysis, DFT, spectra, structure
Abstract:The far-infrared vibrational spectra for charged vanadium clusters as well as charged and neutral niobium clusters have been measured size specifically using farinfrared multiple photon dissociation. The ground state energy and vibrational spectra of a large number of stable and metastable structures for each of these sizes and systems have also been calculated using densityfunctional theory (DFT). A comparison of the calculated vibrational spectra with those obtained in the experiment allows us to deduce the cluster size specific atomic structures. Our results suggest that sometimes there is one unique atomic structure, while in other cases the experiment might observe several isomers. A comparison of the results for cationic vanadium and cationic niobium and the results for neutral niobium allows us to explore the differences between the different systems, and clusters with different charges.
Structure Determination of Small Metal Clusters by Density-Functional Theory and Comparison with Experimental Far-Infrared SpectraView PDF of paper
ISBN:0-9767985-1-4
Pages:808
Hardcopy:$109.95
 
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