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

Literature Information

Publication Date 2009-03-04
DOI 10.1039/B819479C
Impact Factor 3.676
Authors

Phillip McNelles, Fedor Y. Naumkin


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Abstract

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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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
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