A small molecule in metal cluster cages: H2@Mgn (n = 8 to 10).
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 H(2) inside Mg(n) 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.
Faculty of Science, UOIT, Oshawa, Canada ON L1H 7K4.
Phillip
P
McNelles
Fedor Y
FY
Naumkin