Theoretical study of isomerism in doped aluminides LAl12статья
Информация о цитировании статьи получена из
Web of Science,
Scopus
Статья опубликована в журнале из списка Web of Science и/или Scopus
Дата последнего поиска статьи во внешних источниках: 18 июля 2013 г.
Аннотация:The geometric, vibrational, magnetic, and energetic characteristics of endohedral and exohedral isomers of doped aluminide clusters LA1(12) with 40 valence electrons and heteroatoms L from the Groups III (L = B--Tl-,Sc-), IV (L = C-Pb, Ti), and V (L = N+-Bi+,V+) were calculated by the ab initio density functional theory B3LYP method (with the basis sets 6-31G* and 6-311+G* for atoms L from periods II-IV and LANL2DZ for their heavier analogues). The trends in the behavior of the properties of these clusters are analyzed in going along subgroups, isoelectronic series, and other related series of dopants L.