Publication: A small molecule in metal cluster cages: H2@Mgn (n = 8 to 10)
All || By Area || By Year| 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 |
| Number | |
| Pages | 2858 - 2861 |
| Publisher | Royal Society of Chemistry |
| Keywords | |
| Link | |
| 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. |
Back to page 40 of list