dorsal/arxiv
View SchemaElectronic structure, vibrational stability, infra-red, and Raman spectra of B24N24 cages
| Authors | Rajendra R. Zope, Tunna Baruah, Mark R. Pederson, Brett I. Dunlap |
|---|---|
| Categories | |
| ArXiv ID | physics/0407031 |
| URL | https://arxiv.org/abs/physics/0407031 |
| DOI | 10.1016/j.cplett.2004.06.047 |
Abstract
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.
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"abstract": "We examine the vibrational stability of three candidate structures for the\nB24N24 cage and report their infra-red (IR) and Raman spectra. The candidate\nstructures considered are a round cage with octahedral O symmetry, a cage with\nS_4 symmetry that satisfies the isolated square rule, and a cage of S_8\nsymmetry, which combines the caps of the (4,4) nanotube, and contains two extra\nsquares and octagons. The calculations are performed within density functional\ntheory, at the all electron level, with large basis sets, and within the\ngeneralized gradient approximation. The vertical ionization potential (VIP) and\nstatic dipole polarizability are also reported. The\n S_4 and S_8 cages are energetically nearly degenerate and are favored over\nthe O cage which has six extra octagons and squares. The IR and Raman spectra\nof the three clusters show notable differences providing thereby a way to\nidentify and possibly synthesize the cages.",
"arxiv_id": "physics/0407031",
"authors": [
"Rajendra R. Zope",
"Tunna Baruah",
"Mark R. Pederson",
"Brett I. Dunlap"
],
"categories": [
"physics.atm-clus",
"cond-mat.mtrl-sci",
"physics.chem-ph"
],
"doi": "10.1016/j.cplett.2004.06.047",
"title": "Electronic structure, vibrational stability, infra-red, and Raman spectra of B24N24 cages",
"url": "https://arxiv.org/abs/physics/0407031"
},
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