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Zeitschriftenartikel

Structure determination of neutral MgO clusters—hexagonal nanotubes and cages

MPG-Autoren
http://pubman.mpdl.mpg.de/cone/persons/resource/persons21589

Haertelt,  Marko
Molecular Physics, Fritz Haber Institute, Max Planck Society;

http://pubman.mpdl.mpg.de/cone/persons/resource/persons21506

Fielicke,  André
Molecular Physics, Fritz Haber Institute, Max Planck Society;

http://pubman.mpdl.mpg.de/cone/persons/resource/persons21859

Meijer,  Gerard
Molecular Physics, Fritz Haber Institute, Max Planck Society;

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c2cp23432g.pdf
(Verlagsversion), 3MB

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Zitation

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.


Zitierlink: http://hdl.handle.net/11858/00-001M-0000-000F-43D4-0
Zusammenfassung
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.