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  Structure determination of small metal clusters by density-functional theory and comparison with experimental far-infrared spectra

Ratsch, C., Fielicke, A., Behler, J., Scheffler, M., Helden, G. v., & Meijer, G. (2005). Structure determination of small metal clusters by density-functional theory and comparison with experimental far-infrared spectra. In Technical Proceedings of the 2005 NSTI Nanotechnology Conference and Trade Show (pp. 1-4).

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Item Permalink: https://hdl.handle.net/11858/00-001M-0000-0011-0A2F-D Version Permalink: https://hdl.handle.net/21.11116/0000-0006-04C8-4
Genre: Conference Paper

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 Creators:
Ratsch, Christian, Author
Fielicke, Andre1, Author           
Behler, Jörg2, Author           
Scheffler, Matthias2, Author           
Helden, Gert von1, Author           
Meijer, Gerard1, Author           
Affiliations:
1Molecular Physics, Fritz Haber Institute, Max Planck Society, ou_634545              
2Theory, Fritz Haber Institute, Max Planck Society, ou_634547              

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 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.

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Language(s): eng - English
 Dates: 2005
 Publication Status: Issued
 Pages: -
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 Table of Contents: -
 Rev. Type: Peer
 Identifiers: eDoc: 248877
URI: https://briefs.techconnect.org/papers/structure-determination-of-small-metal-clusters-by-density-functional-theory-and-comparison-with-experimental-far-infrared-spectra/
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Title: NSTI Nanotechnology Conference and Trade Show
Place of Event: Anaheim, CA, USA
Start-/End Date: 2005-05-08 - 2005-05-12

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Title: Technical Proceedings of the 2005 NSTI Nanotechnology Conference and Trade Show
Source Genre: Proceedings
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Pages: - Volume / Issue: - Sequence Number: - Start / End Page: 1 - 4 Identifier: ISBN: 0-9767985-1-4

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Title: Nanotech 2005
Source Genre: Series
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Pages: - Volume / Issue: 2 Sequence Number: - Start / End Page: - Identifier: -