Physics – Atomic and Molecular Clusters
Scientific paper
2004-07-06
Physics
Atomic and Molecular Clusters
(Uses Elsevier style file; To appear in Chemical Physics Letters)
Scientific paper
10.1016/j.cplett.2004.06.047
We examine the vibrational stability of three candidate structures for the B24N24 cage and report their infra-red (IR) and Raman spectra. The candidate structures considered are a round cage with octahedral O symmetry, a cage with S_4 symmetry that satisfies the isolated square rule, and a cage of S_8 symmetry, which combines the caps of the (4,4) nanotube, and contains two extra squares and octagons. The calculations are performed within density functional theory, at the all electron level, with large basis sets, and within the generalized gradient approximation. The vertical ionization potential (VIP) and static dipole polarizability are also reported. The S_4 and S_8 cages are energetically nearly degenerate and are favored over the O cage which has six extra octagons and squares. The IR and Raman spectra of the three clusters show notable differences providing thereby a way to identify and possibly synthesize the cages.
Baruah Tunna
Dunlap Brett I.
Pederson Mark R.
Zope Rajendra R.
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