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Issue 8, 2012
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Structure determination of neutral MgO clusters—hexagonal nanotubes and cages

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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.

Graphical abstract: Structure determination of neutral MgO clusters—hexagonal nanotubes and cages

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Publication details

The article was received on 31 Oct 2011, accepted on 21 Dec 2011 and first published on 21 Dec 2011


Article type: Paper
DOI: 10.1039/C2CP23432G
Citation: Phys. Chem. Chem. Phys., 2012,14, 2849-2856
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    Structure determination of neutral MgO clusters—hexagonal nanotubes and cages

    M. Haertelt, A. Fielicke, G. Meijer, K. Kwapien, M. Sierka and J. Sauer, Phys. Chem. Chem. Phys., 2012, 14, 2849
    DOI: 10.1039/C2CP23432G

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