Theoretical study of the association of icosahedral doped aluminide clusters: (L@Al12)2 and (L@Al12) (L′@Al12) dimers (L, L′ = Si and Ge)
Article
Charkin, OP, Klimenko, NM, Charkin, DO et al. (2004). Theoretical study of the association of icosahedral doped aluminide clusters: (L@Al12)2 and (L@Al12) (L′@Al12) dimers (L, L′ = Si and Ge)
. RUSSIAN JOURNAL OF INORGANIC CHEMISTRY, 49(12), 1898-1905.
Charkin, OP, Klimenko, NM, Charkin, DO et al. (2004). Theoretical study of the association of icosahedral doped aluminide clusters: (L@Al12)2 and (L@Al12) (L′@Al12) dimers (L, L′ = Si and Ge)
. RUSSIAN JOURNAL OF INORGANIC CHEMISTRY, 49(12), 1898-1905.
The structural, energetic, and vibrational characteristics of the dimers of doped aluminum clusters (Si@Al12)2, (Ge@Al 12)2, and (Ge@Al12)(Si@Al12) and their ions were calculated by the ab initio density functional theory B3LYP method with 6-31G* and 6-311+G* basis sets. The profile of the potential energy surface along the reaction coordinate of the dimer dissociation into the monomers (Si@Al12)2 → 2Si@Al12 was calculated. The character of the intrablock and interblock bonds, geometric deformations and the polarization of the electron density of blocks in the dimers, and changes in vibrational frequencies and orbital energies were analyzed. Trends in the behavior of the geometric parameters and deformation energies of the blocks on approaching each other were revealed.
