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  Structure determination of neutral MgO clusters—hexagonal nanotubes and cages

Haertelt, M., Fielicke, A., Meijer, G., Kwapien, K., Sierka, M., & Sauer, J. (2012). Structure determination of neutral MgO clusters—hexagonal nanotubes and cages. Physical Chemistry Chemical Physics, 14(8), 2849-2856. doi:10.1039/c2cp23432g.

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Item Permalink: https://hdl.handle.net/11858/00-001M-0000-000F-43D4-0 Version Permalink: https://hdl.handle.net/11858/00-001M-0000-0014-C2A1-D
Genre: Journal Article

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 Creators:
Haertelt, Marko1, Author           
Fielicke, André1, Author           
Meijer, Gerard1, Author           
Kwapien, Karolina2, Author
Sierka, Marek2, Author
Sauer, Joachim2, Author
Affiliations:
1Molecular Physics, Fritz Haber Institute, Max Planck Society, ou_634545              
2Institut für Chemie, Humboldt-Universität zu Berlin, Unter den Linden 6, D-10099 Berlin, Germany., ou_persistent22              

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 Abstract: Structural information for neutral magnesium oxide clusters has been obtained by a comparison of their experimental vibrational spectra with predictions from theory. (MgO)n clusters with n = 3–16 have been studied in the gas phase with a tunable IR-UV two-color ionization scheme and size-selective infrared spectra have been measured. These IR spectra are compared to the calculated spectra of the global minimum structures predicted by a hybrid ab initio genetic algorithm. The comparison shows clear evidence that clusters of the composition (MgO)3k (k = 1–5) form hexagonal tubes, which confirm previous theoretical predictions. For the intermediate sizes (n ≠ 3k) cage-like structures containing hexagonal (MgO)₃ rings are identified. Except for the cubic (MgO)₄ no evidence for bulk like structures is found.

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Language(s): eng - English
 Dates: 2011-10-312011-12-212011-12-212012-02-28
 Publication Status: Issued
 Pages: 8
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 Table of Contents: -
 Rev. Type: Peer
 Identifiers: URI: http://pubs.rsc.org/en/content/articlelanding/2012/cp/c2cp23432g
DOI: 10.1039/c2cp23432g
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Title: Physical Chemistry Chemical Physics
Source Genre: Journal
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Publ. Info: Cambridge [England] : Royal Society of Chemistry
Pages: - Volume / Issue: 14 (8) Sequence Number: - Start / End Page: 2849 - 2856 Identifier: ISSN: 1463-9076
CoNE: https://pure.mpg.de/cone/journals/resource/954925272413_1