Theoretical study of isomerism in alanes LAl12H12 with metal cations inside and outside of the icosahedral anion Al12H122-статья
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Дата последнего поиска статьи во внешних источниках: 18 июля 2013 г.
Аннотация:The geometric, vibrational, magnetic, and energetic characteristics of endohedral, i-I-h, and exohedral, o-C-3v 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.