Isomerism of doped aluminum clusters with the icosahedral [Al-12] cageстатья
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Дата последнего поиска статьи во внешних источниках: 20 сентября 2013 г.
Аннотация:This review deals with ab initio studies of isomerism in three families of doped aluminum clusters with the icosahedral aluminum cage [Al-12]: aluminides LAl12 with 40 valence electrons, alanes LAl12H12 with 50 valence electrons, and their stepwise hydrogenated analogues LAl12Hn with the number of H atoms n varying from two to ten, which are intermediate between the aluminides and alanes. We consider the geometric and electronic structures, energy stability, ionization potentials and electron affinity, normal mode frequencies, and magnetic shielding constants of the atoms of exo- and endohedral isomers and the potential barriers between them for the clusters with the dopants L being Group IA-VA elements and 3d transition metals. The trends in these properties as the dopant changes in different series are revealed. Association of icosahedral "superatoms" L@Al-12 to form lower oligomers (L@Al-12)(x), which models the initial stage of their "cluster assembling," is discussed.