Structure and stability of Al13H clusters.
We have performed calculations on the structures and stabilities of Al13H 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 (C2nu bridge and C3nu 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 Al13H cluster, Al13H appears to be highly fluxional, as evidenced by multiple close-lying structures.
Han
Young-Kyu
YK
Computational Chemistry Laboratory, Corporate R&D, LG Chem, Ltd. Research Park, Daejeon 305-380, Korea. ykhan@lgchem.com
Jung
Jaehoon
J
Kim
Kyoung Hoon
KH