Photoabsorption spectra of boron nitride fullerene-like structures

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A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
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Date

2007

Department

Department of Applied Physics

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Language

en

Pages

4
1-4

Series

Journal of Chemical Physics, Volume 126, issue 21

Abstract

Optical absorption spectra have been calculated for a series of boron nitride fullerenelike cage structures BnNn of sizes n=12–36. The method used is a real-time, real-space implementation of the time-dependent density-functional theory, involving the full time propagation of the time-dependent Kohn-Sham equations. The spectra are found to be a possible tool for distinguishing between different boron nitride fullerene species and isomers. The trends and differences in the spectra are found to be related to the general geometry of the molecules. Comparison between local-density and generalized-gradient approximations for electron exchange-correlation functionals shows that both of them produce essentially the same spectral characteristics.

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Keywords

boron nitride, time-dependent density-functional theory

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DOI

10.1063/1.2741524

Citation

Koponen , L , Tunturivuori , L , Puska , M & Nieminen , R M 2007 , ' Photoabsorption spectra of boron nitride fullerene-like structures ' , Journal of Chemical Physics , vol. 126 , no. 21 , 214306 , pp. 1-4 . https://doi.org/10.1063/1.2741524

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https://urn.fi/URN:NBN:fi:aalto-201710157196

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[article-cris] Perustieteiden korkeakoulu / SCI