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 language | English |
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Article number | 124319 |
Journal | Journal of Chemical Physics |
Volume | 122 |
Issue number | 12 |
DOIs | |
State | Published - 22 Mar 2005 |