Publication: A small molecule in metal cluster cages: H2@Mgn (n = 8 to 10)

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Title A small molecule in metal cluster cages: H<sub>2</sub>@Mg<sub>n</sub> (n = 8 to 10)
Authors/Editors* Phillip McNelles and Fedor Y. Naumkin
Where published* Phys. Chem. Chem. Phys.
How published* Journal
Year* 2009
Volume 11
Pages 2858 - 2861
Publisher Royal Society of Chemistry
Core-shell isomers of small magnesium clusters doped with a hydrogen molecule are theoretically studied and predicted to be weakly stable or metastable for different sizes of the system, allowing a low-temperature release of hydrogen. Evolution of H2 inside Mgn is followed from the molecular species to two H atoms. Among properties analyzed are equilibrium geometries, dissociation energies, charge distributions, vertical energies of electronic excitation, ionization and electron attachment, and vibrational frequencies.
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