Theoretical study of isomerism in Alanes LAl12H12 with metal cations inside and outside of the icosahedral anion Al 12H122-Article
Charkin, OP, Klimenko, NM, Charkin, DO et al. (2004). Theoretical study of isomerism in Alanes LAl12H12 with metal cations inside and outside of the icosahedral anion Al 12H122-
. RUSSIAN JOURNAL OF INORGANIC CHEMISTRY, 49(10), 1536-1546.
Charkin, OP, Klimenko, NM, Charkin, DO et al. (2004). Theoretical study of isomerism in Alanes LAl12H12 with metal cations inside and outside of the icosahedral anion Al 12H122-
. RUSSIAN JOURNAL OF INORGANIC CHEMISTRY, 49(10), 1536-1546.
The geometric, vibrational, magnetic, and energetic characteristics of endohedral, i-Ih, and exohedral, o-C3v and o-C 2v, structures of closo-alanes LAl12H12 with Group I-III metal cations and transition 3d-metal cations inside and outside of the model icosahedral anion Al12H122- were calculated by the ab initio density functional theory B3LYP method with the basis sets 6-31G* and 6-311+G*. The trends in the behavior of these properties are analyzed when the heterocation L is changed in going along subgroups, isoelectronic series, the 3d series, and other related series.
