Theoretical infra-red, Raman, and Optical spectra of the B36N36 cage

Details Theoretical infra-red, Raman, and Optical spectra of the B36N36 cage Theoretical infra-red, Raman, and Optical spectra of the B36N36 cage

2005-01-18

arxiv.org/abs/physics/0501094v1

Physics

Atomic and Molecular Clusters

RevTex, 4 pages, 4 figures (TO appear in Physical Review A (Breif Report))

Scientific paper

10.1103/PhysRevA.71.025201

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.

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