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Phys. Rev. A 71, 025201 (2005) [4 pages]

Theoretical infrared, Raman, and optical spectra of the B36N36 cage

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Rajendra R. Zope1, Tunna Baruah2,3, Mark R. Pederson2, and Brett I. Dunlap4
1Department of Chemistry, George Washington University, Washington D.C. 20052, USA
2Code 6392, Center for Computational Materials Science, U.S. Naval Research Laboratory, Washington, D.C. 20375, USA
3Department of Electrical Engineering and Materials Science Research Center, Howard University, Washington, D.C. 200059, USA
4Code 6189, Theoretical Chemistry Section, U.S. Naval Research Laboratory, Washington, D.C. 20375, USA

Received 24 September 2004; published 17 February 2005

The B36N36 fullerenelike cage structure was proposed as a 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 infrared, 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.

© 2005 The American Physical Society

URL:
http://link.aps.org/doi/10.1103/PhysRevA.71.025201
DOI:
10.1103/PhysRevA.71.025201
PACS:
36.40.−c, 36.90.+f
 
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