dorsal/arxiv
View SchemaTheoretical infra-red, Raman, and Optical spectra of the B36N36 cage
| Authors | Rajendra R. Zope, Tunna Baruah, Mark R. Pederson, Brett I. Dunlap |
|---|---|
| Categories | |
| ArXiv ID | physics/0501094 |
| URL | https://arxiv.org/abs/physics/0501094 |
| DOI | 10.1103/PhysRevA.71.025201 |
Abstract
The B36N36 fullerene-like cage structure was proposed as candidate structure for the single-shell boron-nitride cages observed in electron-beam irradiation experiment. We have performed all electron density functional calculations, with large polarized Gaussian basis sets, on the B36N36 cage. We show that the cage is energetically and vibrationally stable. The infra-red, Raman and optical spectra are calculated. The predicted spectra, in combination with experimentally measured spectra, will be useful in conclusive assignment of the proposed B36N36 cage. The vertical and adiabatic ionization potentials as well as static dipole polarizability are also reported.
{
"annotation_id": "c2625977-664f-4c52-bfcc-b7ba6043bee3",
"date_created": "2026-03-02T18:00:56.435000Z",
"date_modified": "2026-03-02T18:00:56.435000Z",
"file_hash": "e7d1d7ebb92ba767a163f24acd10722ff05eeac866ddb4e87f4521c4b462c23f",
"private": false,
"record": {
"abstract": "The B36N36 fullerene-like cage structure was proposed as candidate structure\nfor the single-shell boron-nitride cages observed in electron-beam irradiation\nexperiment. We have performed all electron density functional calculations,\nwith large polarized Gaussian basis sets, on the B36N36 cage. We show that the\ncage is energetically and vibrationally stable. The infra-red, Raman and\noptical spectra are calculated. The predicted spectra, in combination with\nexperimentally measured spectra, will be useful in conclusive assignment of the\nproposed B36N36 cage. The vertical and adiabatic ionization potentials as well\nas static dipole polarizability are also reported.",
"arxiv_id": "physics/0501094",
"authors": [
"Rajendra R. Zope",
"Tunna Baruah",
"Mark R. Pederson",
"Brett I. Dunlap"
],
"categories": [
"physics.atm-clus",
"cond-mat.mtrl-sci"
],
"doi": "10.1103/PhysRevA.71.025201",
"title": "Theoretical infra-red, Raman, and Optical spectra of the B36N36 cage",
"url": "https://arxiv.org/abs/physics/0501094"
},
"schema_id": "dorsal/arxiv",
"source": {
"execution_id": "9fd795a7-5206-44d5-ac2e-05677bf8e382",
"id": "arXiv Dataset IDs",
"type": "Model",
"variant": "snapshot-2026-03-01",
"version": "0.1.0"
},
"user_id": 1000002
}