Structure determination of neutral MgO clusters—hexagonal nanotubes and cages

Literature Information

Publication Date 2011-12-21
DOI 10.1039/C2CP23432G
Impact Factor 3.676
Authors

Marko Haertelt, André Fielicke, Gerard Meijer, Karolina Kwapien, Marek Sierka, Joachim Sauer


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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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DOI: 10.1039/C4CP90060J

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
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Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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