Structure and stability of Al13 H clusters

Young Kyu Han, Jaehoon Jung, Kyoung Hoon Kim

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Abstract

We have performed calculations on the structures and stabilities of Al13 H at the density functional and coupled-cluster levels of theory. There are low-symmetry (Cs on-top) isomers energetically comparable to well-known high-symmetry (C2v bridge and C3v hollow) isomers. The shape of the Al13 moieties in the Cs isomers is significantly distorted from icosahedral, and similar to Al13 cationic structures. Despite the high stability of the Al13 H cluster, Al13 H appears to be highly fluxional, as evidenced by multiple close-lying structures.

Original languageEnglish
Article number124319
JournalJournal of Chemical Physics
Volume122
Issue number12
DOIs
StatePublished - 22 Mar 2005

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